Atomistic Modeling of Cross-linked Epoxy Polymer
|
|
- Shannon Johns
- 5 years ago
- Views:
Transcription
1 51st AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference<BR>18th 1-15 April 010, Orlando, Florida AIAA Atomistic Modeling of Cross-linked Epoxy Polymer Ananyo Bandyopadhyay 1, Benjamin D. Jensen Michigan Technological University, Mechanical Engineering-Engineering Mechanics, Houghton, MI, Pavan K. Valavala 3 Johns Hopkins University, Department of Materials Science and Engineering, Baltimore, MD, 118 and Gregory M. Odegard 4 Michigan Technological University, Mechanical Engineering - Engineering Mechanics, Houghton, MI, Abstract Molecular Dynamics simulations are used to study cross-linking of an epoxy polymer. OPLS force field parameters are used for modeling a :1 stoichiometric mixture of epoxy resin and the cross-linking agent. The model has 17,98 united atoms and a static cross-linking method is used along with molecular minimization and molecular dynamics techniques to achieve two different cross-link densities. The crosslinked models can be used for understanding various phenomenon occurring in cross-linked epoxy resins at the atomic scale. Glass-transition temperature ranges of two differently cross-linked samples have been predicted using the models. These models will be used for studying aging behavior at the atomic level in epoxy materials and understanding the influence of aging on mechanical properties. E I. Introduction poxy Resins are prime constituents in adhesives, sealants, and aircraft composite structural components. A wide range of studies have focused on epoxy-based materials to establish physical and mechanical properties. 1-3 The excellent specific-stiffness and specific-strength properties of epoxy-based composite materials are due to the complex microstructure of their constituent materials. There is significant interest in understanding the aging response of these material systems due to their wide-spread use in commercial aircraft. A. Computational Studies on Epoxy Polymers Epoxy resins are formed when epoxy monomers react with compounds known as cross-linking or curing agents with active hydrogens such as amines and anhydrides. 4 A trial-and-error approach to experimentally optimize the processing conditions of epoxy materials can become time-consuming and expensive. With the advancement of computational technology, computational modeling has provided an efficient route to study these polymer resins. 5-14,4,15 Molecular dynamics (MD) simulations based on the bead-spring model 10,11 and Monte-Carlo simulations based on the bond-fluctuation model 16,8,9 have been used in the last two decades for studying epoxy materials. The beadspring models did not take into account the details of the molecular structures and thus cannot predict the influence of specific groups of atoms on the physical properties. In the last few years, MD at the atomic scale has been quite successful in exploring different phenomena occurring at pico- to nano-second time scales in epoxy resins. 14 Many researchers have studied the formation of cross-linked epoxy resins using different approaches of simulated cross-linking. Doherty et al. 5 modeled PMA networks using lattice-based simulations in a polymerization MD scheme. Yarovsky and Evans 15 discussed a cross-linking technique which they used to crosslink low molecularweight, water-soluble, phosphate-modified epoxy resins (CYMEL 1158). The cross-linking reactions were carried out simultaneously (static cross-linking process). Dynamic cross-linking of epoxy resins was performed by Xu et al. 4 1 PhD Candidate PhD Candidate 3 Post-Doctoral Researcher, Member, AIAA 4 Associate Professor, Associate Fellow, AIAA 1 Copyright 010 by Gregory M. Odegard. Published by the, Inc., with permission.
2 Their model was used to study the diffusion of water in cross-linked networks. An iterative Molecular Dynamics (MD)/Molecular Minimization (MM) procedure was used to cross-link an epoxy resin (DGEBA), with one crosslink established per iteration. Other computational studies 17,6 involving cross-linking of epoxies have been performed. All of the studies discussed thus far were performed on relatively small model systems (less than 00 atoms). Heine et al. 7 simulated large PDMS networks using a dynamic cross-linking approach and Varshney et al. 14 used Heine s dynamic cross-linking approach and Xu s MD/MM concept 4 to cross-link EPON86 with DETDA. Varshney et al. 14 modeled two different systems having molecules of EPON and DETDA in the ratios of 18:64 (EPON: DETDA) and 56:18. Although dynamic approaches to establishing crosslinks may provide a more realistic physical understanding of the crosslinking process than static crosslinking, it is more difficult to control the ultimate cross-link density of a molecular model using dynamic approaches. Therefore, a multi-step static approach to crosslinking large molecular models of epoxy is necessary to efficiently establish such models for parametric studies involving multiple, pre-defined cross-link densities. B. Objective The objective of this study was to establish a method of statically cross-linking large systems of EPON 86 and DETDA molecules having a molecular ratio of 43:16. In this method, the MD/MM techniques used by Varshney et al. 14 for establishing an EPON-DETDA modeled structure with a :1 molecular ratio was coupled with the static cross-linking method described by Yarovsky and Evans. 15 A description of the modeling procedure for a monomer solution is followed by a description of the cross-linking mechanism. Finally, constant pressure and temperature simulations were run on two models with different cross-link densities for determining the glass-transition regions and the results were found to agree with results reported in the literature. II. Modeling A. Modeling EPON-DETDA structure having 16:8 stoichiometric ratio The initial structure consists of the EPON-86 monomer (Di-glycidyl ether of Bisphenol-F) and the cross-linking agent DETDA (Diethylene Toluene Diamine). EPON-86 is produced by Hexion Chemicals Inc. The molecules of EPON-86 and DETDA are shown in Figure 1. A stoichiometric mixture (:1 ratio) of molecules of EPON-86 and 1 molecule of DETDA was modeled first using the LAMMPS (Large Scale Atomic/Molecular Massively Parallel Simulator) simulation program. 18 The initial atomic coordinates were written in a coordinate file in the native LAMMPS format and the OPLS United Atom force field 19-1 was used for defining the bond, angle, and dihedral parameters. The non-bonded van der Waals interactions were modeled using the 1-6 Lennard-Jones potential. By using this particular OPLS United Atom force field, all CH 3, CH, and CH groups were modeled as single united atoms with their corresponding masses. The Carbon and Hydrogen atoms of the two benzene rings present in one EPON-86 molecule were considered as single atoms only. Similarly for the DETDA molecule, the Carbon and Hydrogen atoms of the benzene ring and the Nitrogen and Hydrogen atoms present in the amine groups were considered as single atoms only. In the DETDA molecule, the alkyl groups attached to the benzene rings were considered as united atoms. Thus in a :1 structure the number of atoms were reduced from 116 atoms to 83 atoms with the use of united atoms. Figure 1. Molecular Structure of EPON-86 resin and DETDA cross-linking molecules
3 The initial :1 structure was formed in a Angstrom simulation box with periodic boundary conditions. This structure was subjected to four molecular mechanics (MM) minimizations and three MD simulations in order to minimize internal forces (thus reduce internal residual stresses) resulting from the construction of bonds, bond angles, and bond dihedrals. After reaching a relatively low energy value, this structure was replicated to form eight more structures within the simulation box so that a 16:8 molecular mixture of EPON and DETDA monomers was established. A slow stress relaxation procedure was performed over a cycle of 0 MM and 10 MD simulations. All MD simulations were conducted in the NVT (constant volume and temperature) ensemble for 100 picoseconds at 600 K. The NVT ensemble made use of the Nose/Hoover thermostat and barostat for temperature and pressure control, respectively. After every cycle of MD and MM, the box size was reduced by a small amount. After all minimization and MD runs, a specific gravity of 1.13 was achieved. The final pressure value of the last minimization was less than 1 atmosphere which indicated that the structure had almost no residual stress. This equilibrated structure was used for the subsequent cross-linking step. B. Force Field The OPLS United Atom force field was developed by Jorgensen and co-workers. 3,19,1 In this force field, the total energy of a molecular system is a sum of all the individual energies associated with bond, angle, dihedral, and 1-6 Lennard-Jones interactions. The equilibrium spacing parameter of the Lennard-Jones potential was taken to be the arithmetic mean of the individual parameters of the respective atom types while the well depth parameter was taken to be the geometric mean of the values of the respective atom types. The bond energy is given as E K r r bonds r ( o ) (1) bonds where K r is a force constant, r is the distance between the two atoms considered, and r 0 is the equilibrium bond distance. The energy associated with bond-angle bending is E K ( ) angle 0 (0) angles where K is a force constant, is the bond angle, and 0 is the equilibrium bond angle. The dihedral potential is given by V V V V (0) 1 4 Edihedral cos cos cos cos where V 1, V, V 3, and V 4 are coefficients in the Fourier series 19,0 and is the dihedral angle. C. Cross-Linking Procedure The equilibrated structure of the 16:8 model was statically cross-linked based on the root mean square (RMS) distance between the Nitrogen atoms of DETDA and CH groups of the EPON molecules. 14 Simultaneous breaking of CH -O bonds in the epoxide ends of the EPON molecules and N-H bonds of the DETDA molecules made the activated CH ends capable of forming cross-links with activated N atoms of the DETDA molecules. A particular activated N could form a cross-link with the activated CH of any adjacent EPON molecule within a cutoff distance. Figures and 3 demonstrate the cross-linking process. Three assumptions were made for the cross-linking process: 1) Both primary amines in DETDA were assumed to have the same reactivity ) The CH -O and N-H bonds were broken simultaneously (Figure ) 3) A Nitrogen atom was partially activated when it had only one activated CH within a defined cutoff distance. The starting point of the cross-linking reaction is shown in Figure where the lone pair of electrons from the N atom of NH end of one DETDA molecule attacks the carbon atoms close to it and oxygen attains a negative charge by breaking the C-O bond. The N forms a bond with the C and attains a positive charge and by this way, the neutrality of the EPON-DETDA system is maintained. Cross-links were formed by computing all RMS distances 3
4 between each N atom and the CH united atoms within the defined cutoff distance. The cutoff distance was defined as the maximum RMS distance that was chosen to find all possible CH N pairs. The CH radicals located outside the cut-off distance of a particular NH group were not cross-linked to that particular group. In the next step, the H + ions were formed by breaking NH bonds and were reacted with the O - atoms of the broken epoxide ends. This bond formation was also performed based on the closest RMS distances between the O - and H + atoms. The second step of the cross-linking reaction is shown in Figure 3. Two different cross-linked structures were formed for a range of cutoff distances. Figure. 1 st step of Cross-Linking reaction: The lone pair of electrons of the N atom attacks the Carbon atom next to the epoxide Oxygen, giving a negative charge on the oxygen and a positive charge on the nitrogen. (The wavy lines represent the remaining parts of the EPON and DETDA molecules in the respective structures) Figure 3. nd and Final steps of Cross-Linking reaction: (A) The oxygen s extra pair of electrons takes the nearest hydrogen from the ammonium nitrogen, making an alcohol group and an amine group and the cross-linking is complete. (B) The same cross-linked N reacts with another epoxide end of EPON in the same way and forms two cross-links. 4
5 D. Modeling EPON-DETDA structure having 43:16 stoichiometric ratio After cross-linking, new bond, angle, and dihedral parameters were defined in the structure. The cross-linked 16:8 models were equilibrated by performing one cycle of two minimizations and one MD run alternately to remove the residual stresses generated during the formation of the cross-links. The MD runs were NVT simulations for 100 picoseconds at 500K. The equilibrated, cross-linked 16:8 models were oriented and translated into 7 more structures and these structures formed large systems that were a array of 16:8 structures. The large systems had 43 molecules of EPON and 16 molecules of DETDA. For two different defined cutoff distances (thus two different cross-link densities), the 16:8 models had differences in the number of bonds, angles, and dihedrals. In one 16:8 structure, 3 possible cross-linking sites exist. The crosslink density of the polymer was defined as the total number of these sites that were crosslinked. For example, a specimen having 16 out of 3 cross-links was defined as having a 50% cross-link density. Each of these two samples had 17,98 united atoms while the number of modeled individual atoms in each chemical structure was 5,7. At this point it is important to note the advantage of modeling united atoms instead of individual atoms. Simulations can be performed more efficiently when fewer atoms are modeled. Figure 4. 43:16 model of EPON-DETDA containing 17,98 united atoms (5,7 real atoms) The models having a 43:16 stoichiometric ratio of EPON and DETDA chains were further equilibrated using MD and MM techniques with continuous shrinking of the volume until the models reached densities close to 1. gm/cc. Around 30 minimizations and 1 NVT simulations were required for the equilibration of each individual 43:16 EPON-DETDA model. These models were further cross-linked based on RMS cutoff distances. The 7 structures, each consisting of 16:8 ratio of resin and hardener chains, were cross-linked with one another, thus increasing the cross-link densities further. The 50% cross-linked structure had a 54% cross-link density after this step and the 7% cross-linked structure increased to 76%. After this additional process of cross-linking, the structures were further equilibrated at the same volume with two NVT simulations at 500K and 300K with inbetween minimizations. After equilibration, 1 NPT (constant temperature and constant pressure) simulations were run for 400 picoseconds at temperatures from -3 o C (50K) to 7 o C (500K) at 1.5 degree intervals at a pressure of 1 atm. These simulations were used to study the density changes with respect to temperature. The results of these simulations are discussed in the next section. III. Results Using the results of the NPT simulation, density versus temperature curves were plotted as shown in Fig. 5 for the 54% cross-linked and 76% cross-linked systems. Data from the final 350 picoseconds of each NPT simulation were 5
6 used to establish the data points in the graph to eliminate the effects of molecular relaxation and initial oscillation of the temperature and pressure around the set values. The density-temperature curves showed a characteristic change in slope in the glass-transition temperature (T g ) region. The glass-transition temperature marks the point in which decreases in temperature no longer result in significant decreases in free volume in the polymer structure. Since the transition does not take place suddenly, the glass-transition temperature (T g ) is usually assumed to occur over a finite range of temperatures. For the 54% cross-linked structure, the T g was found to be in the range of 80 o C to 100 o C and intersection of the trendlines suggested T g was roughly around 88 o C. For the 76% cross-linked structure, the T g was found to be in the range of 90 o C to 110 o C and the intersection of the trendlines suggested a value of 97 o C. The results were found to be consistent with those reported by Varshney et al. 14 and Fan et al. 6 Varshney et al. predicted a T g for the same EPON-DETDA system at 105 o C, though the corresponding cross-link density was not given. Fan et al. found the T g for a 100% cross-linked EPON-DETDA system to be 109 o C, but their model contained only 68 atoms. As expected, the T g for the 76% cross-linked structure is larger than that of the 54% cross-linked system. The reason for this increase in T g is likely due to the presence of more number of covalent bonds present in the 76% cross-linked model due to the higher degree of cross-linking. Higher temperatures are needed to increase atomic vibrations and deform the extra covalent bonds, angles, and dihedrals associated with these cross-links. As a result, there is more resistance to increases in free volume as the temperature increases for increased levels of cross-linking. Analysis of the curves also shows that for the 76% cross-linked structure, the density changed from 1.1 gm/cc to 1.03 gm/cc over a temperature range of 50 degrees. While, for the 54% crosslinked system, density changed from 1.14 gm/cc to 0.99 gm/cc over the same temperature range. This is also likely due to the difference in the number of covalent bonds present in the two structures. The 54% cross-linked structure has less covalent bonds and higher number of free chains that are mobile within the polymer structure. The 76% cross-linked structure has chains that are more constrained than the 54% cross-linked structure. Therefore, at high temperatures, the 54% cross-linked model can occupy a higher volume than the 76% cross-linked model. Density Temperature Curves Density (gm/cc) % Cross Linked % Cross Linked T g ~88 o C 1.03 T 1.0 g ~ 97 o C Temperature (degrees C) Figure 5. The dependence of the crosslink density on cross-linking cutoff distance 6
7 Acknowledgments This research was funded by NASA Langley Research Center under the Aging Aircraft Program (Grant NNX07AU58A). The authors thank Dr. Kristopher E. Wise, Dr. Thomas C. Clancy, and Dr. Sarah-Jane V. Frankland for their input regarding the cross-linking procedure. References 1 Boinard, P., Banks, W. M. and Pethrick, R. A., "Changes in the dielectric relaxations of water in epoxy resin as a function of the extent of water ingress in carbon fibre composites," Polymer, Vol. 46, 005, pp Liu, H. P., Uhlherr, A. and Bannister, M. K., "Quantitative structure-property relationships for composites: prediction of glass transition temperatures for epoxy resins," Polymer, Vol. 45, 004, pp Ni, Y., Zheng, S. X. and Nie, K. M., "Morphology and thermal properties of inorganic-organic hybrids involving epoxy resin and polyhedral oligomeric silsesquioxanes," Polymer, Vol. 45, 004, pp Wu, C. F. and Xu, W. J., "Atomistic molecular modelling of crosslinked epoxy resin," Polymer, Vol. 47, 006, pp Doherty, D. C., Holmes, B. N., Leung, P. and Ross, R. B., "Polymerization molecular dynamics simulations. I. Cross-linked atomistic models for poly(methacrylate) networks," Computational and Theoretical Polymer Science, Vol. 8, 1998, pp Fan, H. B. and Yuen, M. M. F., "Material properties of the cross-linked epoxy resin compound predicted by molecular dynamics simulation," Polymer, Vol. 48, 007, pp Heine, D. R., Grest, G. S., Lorenz, C. D., Tsige, M. and Stevens, M. J., "Atomistic simulations of end-linked poly(dimethylsiloxane) networks: Structure and relaxation," Macromolecules, Vol. 37, 004, pp Jo, W. H. and Ko, M. B., "Structure Development in Epoxy-Resin Modified with Thermoplastic Polymer - a Monte-Carlo Simulation Approach," Macromolecules, Vol. 6, 1993, pp Jo, W. H. and Ko, M. B., "Effect of Reactivity on Cure and Phase-Separation Behavior in Epoxy-Resin Modified with Thermoplastic Polymer - a Monte-Carlo Simulation Approach," Macromolecules, Vol. 7, 1994, pp Stevens, M. J., "Interfacial fracture between highly cross-linked polymer networks and a solid surface: Effect of interfacial bond density," Macromolecules, Vol. 34, 001, pp Tsige, M. and Stevens, M. J., "Effect of cross-linker functionality on the adhesion of highly cross-linked polymer networks: A molecular dynamics study of epoxies," Macromolecules, Vol. 37, 004, pp Valavala, P. K., Clancy, T. C., Odegard, G. M. and Gates, T. S., "Nonlinear multiscale modeling of polymer materials," International Journal of Solids and Structures, Vol. 44, 007, pp Valavala, P. K., Clancy, T. C., Odegard, G. M., Gates, T. S. and Aifantis, E. C., "Multiscale modeling of polymer materials using a statistics-based micromechanics approach," Acta Materialia, Vol. 57, 009, pp Varshney, V., Patnaik, S. S., Roy, A. K. and Farmer, B. L., "A molecular dynamics study of epoxy-based networks: Crosslinking procedure and prediction of molecular and material properties," Macromolecules, Vol. 41, 008, pp Yarovsky, I. and Evans, E., "Computer simulation of structure and properties of crosslinked polymers: application to epoxy resins," Polymer, Vol. 43, 00, pp Carmesin, I. and Kremer, K., "The Bond Fluctuation Method - a New Effective Algorithm for the Dynamics of Polymers in All Spatial Dimensions," Macromolecules, Vol. 1, 1988, pp Fan, H. B., Chan, E. K. L., Wong, C. K. Y. and Yuen, M. M. F., "Molecular dynamics simulation of thermal cycling test in electronic packaging," Journal of Electronic Packaging, Vol. 19, 007, pp Plimpton, S., "Fast Parallel Algorithms for Short-Range Molecular-Dynamics," Journal of Computational Physics, Vol. 117, 1995, pp Jorgensen, W. L., Maxwell, D. S. and TiradoRives, J., "Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids," Journal of the American Chemical Society, Vol. 118, 1996, pp Watkins, E. K. and Jorgensen, W. L., "Perfluoroalkanes: Conformational analysis and liquid-state properties from ab initio and Monte Carlo calculations," Journal of Physical Chemistry A, Vol. 105, 001, pp Weiner, S. J., Kollman, P. A., Case, D. A., Singh, U. C., Ghio, C., Alagona, G., Profeta, S. and Weiner, P., "A New Force- Field for Molecular Mechanical Simulation of Nucleic-Acids and Proteins," Journal of the American Chemical Society, Vol. 106, 1984, pp Hoover, W. G., "Canonical Dynamics - Equilibrium Phase-Space Distributions," Physical Review A, Vol. 31, 1985, pp Duffy, E. M., Kowalczyk, P. J. and Jorgensen, W. L., "Do Denaturants Interact with Aromatic-Hydrocarbons in Water," Journal of the American Chemical Society, Vol. 115, 1993, pp
ATOMISTIC MODELLING OF CROSSLINKED EPOXY POLYMER
ATOMISTIC MODELLING OF CROSSLINKED EPOXY POLYMER A. Bandyopadhyay 1, P.K. Valavala 2, G.M. Odegard 3 1. Department of Materials Science and Engineering, 512 M&M Building, Michigan Technological University,
More informationComputational prediction of the influence of crosslink distribution on the thermo-mechanical properties of epoxies
Michigan Technological University Digital Commons @ Michigan Tech Dissertations, Master's Theses and Master's Reports - Open Dissertations, Master's Theses and Master's Reports 2011 Computational prediction
More informationMolecular modeling of crosslink distribution in epoxy polymers
Molecular modeling of crosslink distribution in epoxy polymers A. Bandyopadhyay and G.M. Odegard* Department of Mechanical Engineering Engineering Mechanics Michigan Technological University 1400 Townsend
More informationMolecular modeling of EPON-862/graphite composites: Interfacial characteristics for multiple crosslink densities
Molecular modeling of EPON-862/graphite composites: Interfacial characteristics for multiple crosslink densities C.M. Hadden 1, B.D. Jensen 1, A. Bandyopadhyay 1, G.M. Odegard 1 *, A. Koo 2, R. Liang 2,
More informationMolecular modeling of EPON 862-DETDA polymer
Michigan Technological University Digital Commons @ Michigan Tech Dissertations, Master's Theses and Master's Reports - Open Dissertations, Master's Theses and Master's Reports 2012 Molecular modeling
More informationMOLECULAR MODELING OF PHYSICAL AGING IN EPOXY POLYMERS
THE 19 TH INTERNATIONAL CONFERENCE ON COMPOSITE MATERIALS MOLECULAR MODELING OF PHYSICAL AGING IN EPOXY POLYMERS A. Bandyopadhyay, G.M. Odegard* Michigan Technological University, Houghton, MI, USA *Corresponding
More informationMolecular modeling of EPON-862/graphite composites: Interfacial characteristics for multiple crosslink densities
Molecular modeling of EPON-862/graphite composites: Interfacial characteristics for multiple crosslink densities C.M. Hadden 1, B.D. Jensen 1, A. Bandyopadhyay 1, G.M. Odegard 1 *, A. Koo 2, R. Liang 2,
More informationA Molecular Dynamic Modelling of Cross-Linked Epoxy Resin Using Reactive Force Field: Thermo-Mechanical Properties
Journal of Mechanics Engineering and Automation 5 (2015) 655-666 doi: 10.17265/2159-5275/2015.12.002 D DAVID PUBLISHING A Molecular Dynamic Modelling of Cross-Linked Epoxy Resin Using Reactive Force Field:
More informationMOLECULAR MODELING OF THERMOSETTING POLYMERS: EFFECTS OF DEGREE OF CURING AND CHAIN LENGTH ON THERMO-MECHANICAL PROPERTIES
18 TH INTERNATIONAL CONFERENCE ON COMPOSITE MATERIALS MOLECULAR MODELING OF THERMOSETTING POLYMERS: EFFECTS OF DEGREE OF CURING AND CHAIN LENGTH ON THERMO-MECHANICAL PROPERTIES N. B. Shenogina 1, M. Tsige
More informationMolecular Modeling Approach to Prediction of Thermo-Mechanical Behavior of Thermoset Polymer Networks
pubs.acs.org/macromolecules Molecular Modeling Approach to Prediction of Thermo-Mechanical Behavior of Thermoset Polymer Networks Natalia B. Shenogina,*, Mesfin Tsige,*, Soumya S. Patnaik, and Sharmila
More informationEffect of different crosslink densities on the thermomechanical properties of polymer nanocomposites
Effect of different crosslink densities on the thermomechanical properties of polymer nanocomposites *Byungjo Kim 1), Joonmyung Choi 2), Suyoung Yu 3), Seunghwa Yang 4) and Maenghyo Cho 5) 1), 2), 3),
More informationMODELING THERMOSET POLYMERS AT THE ATOMIC SCALE: PREDICTION OF CURING, GLASS TRANSITION TEMPERATURES AND MECHANICAL PROPERTIES
MODELING THERMOSET POLYMERS AT THE ATOMIC SCALE: PREDICTION OF CURING, GLASS TRANSITION TEMPERATURES AND MECHANICAL PROPERTIES Jeffrey M Sanders a, Thomas JL Mustard b, David J Giesen a, Jacob Gavartin
More informationMolecule Dynamics Simulation of Epoxy Resin System
Molecule Dynamics Simulation of Epoxy Resin System Wu, Peilin Department of Physics, City University of Hong Kong. Lam, Tran Department of Biology, University of Pennsylvania. (RECSEM-2017, Joint Institute
More informationEffect of Resin Molecular Architecture on Epoxy Thermoset Mechanical Properties
Effect of Resin Molecular Architecture on Epoxy Thermoset Mechanical Properties The effect of resin molecular architecture on the small strain elastic constants of diamine-cured epoxy thermosets has been
More informationPolymer 54 (2013) 3370e3376. Contents lists available at SciVerse ScienceDirect. Polymer. journal homepage:
Polymer 54 (2013) 3370e3376 Contents lists available at SciVerse ScienceDirect Polymer journal homepage: www.elsevier.com/locate/polymer Molecular modeling of elastic properties of thermosetting polymers
More informationUSING MOLECULAR DYNAMICS COUPLED WITH HIGHER LENGTHSCALE SIMULATIONS FOR THE DEVELOPMENT OF IMPROVED COMPOSITE MATRIX MATERIALS
USING MOLECULAR DYNAMICS COUPLED WITH HIGHER LENGTHSCALE SIMULATIONS FOR THE DEVELOPMENT OF IMPROVED COMPOSITE MATRIX MATERIALS S. Christensen Boeing Research & Technology Box 3707 Seattle, WA 98124 MC:
More informationInfluence of representative volume element size on predicted elastic properties of polymer materials
Influence of representative volume element size on predicted elastic properties of polymer materials P K Valavala 1, G M Odegard 1 and E C Aifantis 2 1 Department of Mechanical Engineering-Engineering
More informationMolecular Dynamics Model of Carbon Nanotubes in EPON 862/DETDA Polymer
Dissertations and Theses 12-2013 Molecular Dynamics Model of Carbon Nanotubes in EPON 862/DETDA Polymer Guttormur Arnar Ingvason Embry-Riddle Aeronautical University - Daytona Beach Follow this and additional
More informationConstitutive Modeling of Nanotube-Reinforced Polymer Composite Systems. G. M. Odegard, V. M. Harik, K. E. Wise, and T. S. Gates
Constitutive Modeling of Nanotube-Reinforced Polymer Composite Systems G. M. Odegard, V. M. Harik, K. E. Wise, and T. S. Gates ABSTRACT In this study, a technique has been proposed for developing constitutive
More informationStudy of mechanical and thermal behavior of polymeric ablator using MD
Study of mechanical and thermal behavior of polymeric ablator using MD Abhishek Kumar PhD Student Veera Sundararaghavan Assistant Professor of Aerospace Engineering University of Michigan, Ann Arbor Outline
More informationDiffusion of Water and Diatomic Oxygen in Poly(3-hexylthiophene) Melt: A Molecular Dynamics Simulation Study
Diffusion of Water and Diatomic Oxygen in Poly(3-hexylthiophene) Melt: A Molecular Dynamics Simulation Study Julia Deitz, Yeneneh Yimer, and Mesfin Tsige Department of Polymer Science University of Akron
More informationMolecular Mechanics. I. Quantum mechanical treatment of molecular systems
Molecular Mechanics I. Quantum mechanical treatment of molecular systems The first principle approach for describing the properties of molecules, including proteins, involves quantum mechanics. For example,
More informationORGANIC - EGE 5E CH. 2 - COVALENT BONDING AND CHEMICAL REACTIVITY
!! www.clutchprep.com CONCEPT: HYBRID ORBITAL THEORY The Aufbau Principle states that electrons fill orbitals in order of increasing energy. If carbon has only two unfilled orbitals, why does it like to
More informationA Molecular Modeling Approach to Predicting Thermo-Mechanical Properties of Thermosetting Polymers
A Molecular Modeling Approach to Predicting Thermo-Mechanical Properties of Thermosetting Polymers Natalia Shenogina, Wright State University Mesfin Tsige, University of Akron Soumya Patnaik, AFRL Sharmila
More informationMolecular Scale Simulations on Thermoset Polymers: A Review
JOURNAL OF POLYMER SCIENCE WWW.POLYMERPHYSICS.ORG REVIEW Molecular Scale Simulations on Thermoset Polymers: A Review Chunyu Li, Alejandro Strachan Department of Materials Engineering and Birck Nanotechnology
More informationMolecular Geometry: VSEPR model stand for valence-shell electron-pair repulsion and predicts the 3D shape of molecules that are formed in bonding.
Molecular Geometry: VSEPR model stand for valence-shell electron-pair repulsion and predicts the 3D shape of molecules that are formed in bonding. Sigma and Pi Bonds: All single bonds are sigma(σ), that
More informationA Technical Whitepaper Polymer Technology in the Coating Industry. By Donald J. Keehan Advanced Polymer Coatings Avon, Ohio, USA
A Technical Whitepaper Polymer Technology in the Coating Industry By Donald J. Keehan Advanced Polymer Coatings Avon, Ohio, USA INTRODUCTION Polymer Technology in the Coating Industry To properly understand
More informationfile:///biology Exploring Life/BiologyExploringLife04/
Objectives Identify carbon skeletons and functional groups in organic molecules. Relate monomers and polymers. Describe the processes of building and breaking polymers. Key Terms organic molecule inorganic
More informationCoarse-Grained Molecular Dynamics Study of the Curing and Properties of Highly Cross-Linked Epoxy Polymers
pubs.acs.org/jpcb Coarse-Grained Molecular Dynamics Study of the Curing and Properties of Highly Cross-Linked Epoxy Polymers Amin Aramoon,*, Timothy D. Breitzman, Christopher Woodward, and Jaafar A. El-Awady*,
More information1 P a g e h t t p s : / / w w w. c i e n o t e s. c o m / Chemistry (A-level)
1 P a g e h t t p s : / / w w w. c i e n o t e s. c o m / Electrophoresis (Chapter 27): Chemistry (A-level) Electrophoresis: the separation of charged particles by their different rates of movement in
More informationCURE DEPENDENT CREEP COMPLIANCE OF AN EPOXY RESIN
CURE DEPENDENT CREEP COMPLIANCE OF AN EPOXY RESIN Daniel J. O Brien and Scott R. White 2 Department of Mechanical and Industrial Engineering, University of Illinois at Urbana- Champaign 206 West Green,
More informationRelative Reactivity Volume Criterion for Cross-Linking: Application to Vinyl Ester Resin Molecular Dynamics Simulations
pubs.acs.org/macromolecules Relative Reactivity Volume Criterion for Cross-Linking: Application to Vinyl Ester Resin Molecular Dynamics Simulations Changwoon Jang, Thomas E. Lacy, Steven R. Gwaltney, Hossein
More informationExercise 2: Solvating the Structure Before you continue, follow these steps: Setting up Periodic Boundary Conditions
Exercise 2: Solvating the Structure HyperChem lets you place a molecular system in a periodic box of water molecules to simulate behavior in aqueous solution, as in a biological system. In this exercise,
More informationJASS Modeling and visualization of molecular dynamic processes
JASS 2009 Konstantin Shefov Modeling and visualization of molecular dynamic processes St Petersburg State University, Physics faculty, Department of Computational Physics Supervisor PhD Stepanova Margarita
More informationShear Properties and Wrinkling Behaviors of Finite Sized Graphene
Shear Properties and Wrinkling Behaviors of Finite Sized Graphene Kyoungmin Min, Namjung Kim and Ravi Bhadauria May 10, 2010 Abstract In this project, we investigate the shear properties of finite sized
More informationMATERIALS SCIENCE POLYMERS
POLYMERS 1) Types of Polymer (a) Plastic Possibly the largest number of different polymeric materials come under the plastic classification. Polyethylene, polypropylene, polyvinyl chloride, polystyrene,
More informationSupporting Information
Projection of atomistic simulation data for the dynamics of entangled polymers onto the tube theory: Calculation of the segment survival probability function and comparison with modern tube models Pavlos
More informationAn alcohol is a compound obtained by substituting a hydoxyl group ( OH) for an H atom on a carbon atom of a hydrocarbon group.
Derivatives of Hydrocarbons A functional group is a reactive portion of a molecule that undergoes predictable reactions. All other organic compounds can be considered as derivatives of hydrocarbons (i.e.,
More informationGlass-Transition and Side-Chain Dynamics in Thin Films: Explaining. Dissimilar Free Surface Effects for Polystyrene and Poly(methyl methacrylate)
Supporting Information for Glass-Transition and Side-Chain Dynamics in Thin Films: Explaining Dissimilar Free Surface Effects for Polystyrene and Poly(methyl methacrylate) David D. Hsu, Wenjie Xia, Jake
More informationMolecular Mechanics, Dynamics & Docking
Molecular Mechanics, Dynamics & Docking Lawrence Hunter, Ph.D. Director, Computational Bioscience Program University of Colorado School of Medicine Larry.Hunter@uchsc.edu http://compbio.uchsc.edu/hunter
More informationSystematic Coarse-Graining and Concurrent Multiresolution Simulation of Molecular Liquids
Systematic Coarse-Graining and Concurrent Multiresolution Simulation of Molecular Liquids Cameron F. Abrams Department of Chemical and Biological Engineering Drexel University Philadelphia, PA USA 9 June
More informationIntroduction to Computer Simulations of Soft Matter Methodologies and Applications Boulder July, 19-20, 2012
Introduction to Computer Simulations of Soft Matter Methodologies and Applications Boulder July, 19-20, 2012 K. Kremer Max Planck Institute for Polymer Research, Mainz Overview Simulations, general considerations
More informationInnovative. Technologies. Chemie des Klebens Chemistry of Adhesives. Dr. Jochen Stock, Laboratory Manager CRL Germany: Neuss, November 27 th, 2013
Chemie des Klebens Chemistry of Adhesives Dr. Jochen Stock, Laboratory Manager CRL Germany: Neuss, November 27 th, 2013 Innovative Technologies 1 Overview Chemie des Klebens Chemistry of Adhesives Introduction
More informationA METHODOLOGY FOR PREDICTING FRACTURE TOUGHNESS OF NANO-GRAPHENE REINFORCED POLYMERS USING MOLECULAR DYNAMICS SIMULATIONS AVINASH REDDY AKEPATI
A METHODOLOGY FOR PREDICTING FRACTURE TOUGHNESS OF NANO-GRAPHENE REINFORCED POLYMERS USING MOLECULAR DYNAMICS SIMULATIONS by AVINASH REDDY AKEPATI SAMIT ROY, COMMITTEE CHAIR VINU UNNIKRISHNAN MARK BARKEY
More informationPolymer Systems and Film Formation Mechanisms in High Solids, Powder, and UV Cure Systems
Polymer Systems and Film Formation Mechanisms in High Solids, Powder, and UV Cure Systems J. Baghdachi, Ph.D. Coatings Research Institute Eastern Michigan University (734) 487-3192 Freshpaint@aol.com jamil.baghdachi@emich.edu
More informationk θ (θ θ 0 ) 2 angles r i j r i j
1 Force fields 1.1 Introduction The term force field is slightly misleading, since it refers to the parameters of the potential used to calculate the forces (via gradient) in molecular dynamics simulations.
More informationIntroduction to molecular dynamics
1 Introduction to molecular dynamics Yves Lansac Université François Rabelais, Tours, France Visiting MSE, GIST for the summer Molecular Simulation 2 Molecular simulation is a computational experiment.
More informationSUPPLEMENTARY INFORMATION
SUPPLEMENTARY INFORMATION Supplementary Information Figure S1: (a) Initial configuration of hydroxyl and epoxy groups used in the MD calculations based on the observations of Cai et al. [Ref 27 in the
More informationMOLECULAR DYNAMICS SIMULATIONS OF FRICTION FORCE VERSUS LOAD
MOLECULAR DYNAMICS SIMULATIONS OF FRICTION FORCE VERSUS LOAD Ana-Camelia Pirghie Stefan cel Mare University of Suceava, Department of Mechanics and Technology, camelia.pirghie@fim.usv.ro Abstract: The
More informationMECHANICAL PROPERTIES OF GRAPHENE NANOPLATELET/CARBON FIBER/EPOXY HYBRID COMPOSITES: MULTISCALE MODELING AND EXPERIMENTS
20 th International Conference on Composite Materials Copenhagen, 19-24 th July 2015 MECHANICAL PROPERTIES OF GRAPHENE NANOPLATELET/CARBON FIBER/EPOXY HYBRID COMPOSITES: MULTISCALE MODELING AND EXPERIMENTS
More informationUniversal Repulsive Contribution to the. Solvent-Induced Interaction Between Sizable, Curved Hydrophobes: Supporting Information
Universal Repulsive Contribution to the Solvent-Induced Interaction Between Sizable, Curved Hydrophobes: Supporting Information B. Shadrack Jabes, Dusan Bratko, and Alenka Luzar Department of Chemistry,
More informationIon-Gated Gas Separation through Porous Graphene
Online Supporting Information for: Ion-Gated Gas Separation through Porous Graphene Ziqi Tian, Shannon M. Mahurin, Sheng Dai,*,, and De-en Jiang *, Department of Chemistry, University of California, Riverside,
More informationChemistry: The Central Science
Chemistry: The Central Science Fourteenth Edition Chapter 11 Liquids and Intermolecular Forces Intermolecular Forces The attractions between molecules are not nearly as strong as the intramolecular attractions
More informationUnit 1 Module 1 Forces of Attraction page 1 of 10 Various forces of attraction between molecules
Unit 1 Module 1 Forces of Attraction page 1 of 10 Various forces of attraction between molecules 1. Ionic bonds 2. Covalent bonds (also co-ordinate covalent bonds) 3. Metallic bonds 4. Van der Waals forces
More informationMolecular Dynamics Simulations. Dr. Noelia Faginas Lago Dipartimento di Chimica,Biologia e Biotecnologie Università di Perugia
Molecular Dynamics Simulations Dr. Noelia Faginas Lago Dipartimento di Chimica,Biologia e Biotecnologie Università di Perugia 1 An Introduction to Molecular Dynamics Simulations Macroscopic properties
More informationDistribution of chains in polymer brushes produced by a grafting from mechanism
SUPPLEMENTARY INFORMATION Distribution of chains in polymer brushes produced by a grafting from mechanism Andre Martinez, Jan-Michael Y. Carrillo, Andrey V. Dobrynin,, * and Douglas H. Adamson, * Department
More informationBIOB111 - Tutorial activities for session 8
BIOB111 - Tutorial activities for session 8 General topics for week 4 Session 8 Physical and chemical properties and examples of these functional groups (methyl, ethyl in the alkyl family, alkenes and
More informationMechanical Properties of Graphene Nanoplatelet/Carbon Fiber/Epoxy Hybrid Composites: Multiscale Modeling and Experiments
Mechanical Properties of Graphene Nanoplatelet/Carbon Fiber/Epoxy Hybrid Composites: Multiscale Modeling and Experiments C.M. Hadden 1, D.R. Klimek-McDonald 1, E.J. Pineda 2, J.A. King 1, A.M. Reichanadter
More information(c) Dr. Payal B. Joshi
Polymer (Greek: poly=many; mer=part) Made up of large molecules characterized by repeating units called monomers held together by covalent bonds Functionality To act as monomer, it must have at least two
More informationAromatic Hydrocarbons
Aromatic Hydrocarbons Aromatic hydrocarbons contain six-membered rings of carbon atoms with alternating single and double carbon-carbon bonds. The ring is sometimes shown with a circle in the center instead
More informationWorksheet Chapter 10: Organic chemistry glossary
Worksheet 10.1 Chapter 10: Organic chemistry glossary Addition elimination reaction A reaction in which two molecules combine with the release of a small molecule, often water. This type of reaction is
More informationCuring Properties of Cycloaliphatic Epoxy Derivatives
Curing Properties of Cycloaliphatic Epoxy Derivatives Hiroshi Sasaki Toagosei Co. Ltd. Nagoya, Japan Introduction UV-cationic-curing, based on the photo-generation of acid and consecutive cationic polymerization,
More informationSUPPLEMENTAL MATERIAL
SUPPLEMENTAL MATERIAL Systematic Coarse-Grained Modeling of Complexation between Small Interfering RNA and Polycations Zonghui Wei 1 and Erik Luijten 1,2,3,4,a) 1 Graduate Program in Applied Physics, Northwestern
More information12.1 The Nature of Organic molecules
12.1 The Nature of Organic molecules Organic chemistry: : The chemistry of carbon compounds. Carbon is tetravalent; it always form four bonds. Prentice Hall 2003 Chapter One 2 Organic molecules have covalent
More informationMolecular Modeling of Aerospace Polymer Matrices Including Carbon Nanotube-Enhanced Epoxy
Michigan Technological University Digital Commons @ Michigan Tech Dissertations, Master's Theses and Master's Reports 2017 Molecular Modeling of Aerospace Polymer Matrices Including Carbon Nanotube-Enhanced
More informationModule17: Intermolecular Force between Surfaces and Particles. Lecture 23: Intermolecular Force between Surfaces and Particles
Module17: Intermolecular Force between Surfaces and Particles Lecture 23: Intermolecular Force between Surfaces and Particles 1 We now try to understand the nature of spontaneous instability in a confined
More informationChem 1075 Chapter 19 Organic Chemistry Lecture Outline
Chem 1075 Chapter 19 Organic Chemistry Lecture Outline Slide 2 Introduction Organic chemistry is the study of and its compounds. The major sources of carbon are the fossil fuels: petroleum, natural gas,
More informationMolecular dynamics study of isobaric and isochoric glass transitions in a model amorphous polymer
JOURNAL OF CHEMICAL PHYSICS VOLUME 110, NUMBER 14 8 APRIL 1999 Molecular dynamics study of isobaric and isochoric glass transitions in a model amorphous polymer Liu Yang, a) David J. Srolovitz, and Albert
More informationTopic 10 Organic Chemistry. Ms. Kiely IB Chemistry (SL) Coral Gables Senior High School
Topic 10 Organic Chemistry Ms. Kiely IB Chemistry (SL) Coral Gables Senior High School -Alkanes: have low reactivity and undergo free radical substitution. -Alkenes: are more reactive than alkanes, since
More informationCalculation of single chain cellulose elasticity using fully atomistic modeling
PEER-REVIEWED MOLECULAR MODELING Calculation of single chain cellulose elasticity using fully atomistic modeling XIAWA WU, ROBERT J. MOON, AND ASHLIE MARTINI ABSTRACT: Cellulose nanocrystals, a potential
More informationElements and Isotopes
Section 2-1 Notes Atoms Life depends on chemistry. The basic unit of matter is the atom. Atoms are incredibly small The subatomic particles that make up atoms are protons, neutrons, and electrons. Parts
More informationA Molecular Dynamics Simulation of a Homogeneous Organic-Inorganic Hybrid Silica Membrane
A Molecular Dynamics Simulation of a Homogeneous Organic-Inorganic Hybrid Silica Membrane Supplementary Information: Simulation Procedure and Physical Property Analysis Simulation Procedure The molecular
More informationSupplementary Materials
Supplementary Materials Atomistic Origin of Brittle Failure of Boron Carbide from Large Scale Reactive Dynamics Simulations; Suggestions toward Improved Ductility Qi An and William A. Goddard III * Materials
More informationChapter 2. Molecular Representations
hapter 2. Molecular Representations 3 () 3 ( 3 ) 2 3 3 3 8 Lewis (Kekule) structure ondensed and par6ally condensed structure Skeletal (bond- line) structure Molecular formula Amoxicillin a widely prescribed
More informationWinmostar tutorial LAMMPS Polymer modeling V X-Ability Co,. Ltd. 2017/7/6
Winmostar tutorial LAMMPS Polymer modeling V7.021 X-Ability Co,. Ltd. question@winmostar.com 2017/7/6 Contents Configure I. Register a monomer II. Define a polymer III. Build a simulation cell IV. Execute
More informationSection 2.5 Atomic Bonding
Section 2.5 Atomic Bonding Metallic bond, Covalent bond, Ionic bond, van der Waals bond are the different types of bonds. Van der Waals interactions: London forces, Debye interaction, Keesom interaction
More informationWinmostar tutorial LAMMPS Polymer Annealing V X-Ability Co., Ltd. 2018/01/15
Winmostar tutorial LAMMPS Polymer Annealing V8.007 X-Ability Co., Ltd. question@winmostar.com 2018/01/15 Summary In this tutorial we will calculate glass transition temperature from the cooling process
More informationName Biology Chapter 2 Note-taking worksheet
Name Biology Chapter 2 Note-taking worksheet The Nature of Matter 1. Life depends on Atoms 1. The study of chemistry starts with the basic unit of matter, the. 2. The atom was first used by the Greek philosopher
More informationTHERMODYNAMIC AND MECHANICAL PROPERTIES OF EPON 862 WITH CURING AGENT DETDA BY MOLECULAR SIMULATION. A Thesis JEREMY LEE TACK
THERMDYNAMIC AND MECHANICAL PRPERTIES F EPN 862 WITH CURING AGENT DETDA BY MLECULAR SIMULATIN A Thesis by JEREMY LEE TACK Submitted to the ffice of Graduate Studies of Texas A&M University in partial fulfillment
More informationChapter 25 Organic and Biological Chemistry
Chapter 25 Organic and Biological Chemistry Organic Chemistry The chemistry of carbon compounds. Carbon has the ability to form long chains. Without this property, large biomolecules such as proteins,
More informationProperty Prediction with Multiscale Simulations of Silicon Containing Polymer Composites
Silicon-Containing Polymers and Composites ACS Division of Polymer Chemistry Omni Hotel, San Diego, CA Property Prediction with Multiscale Simulations of Silicon Containing Polymer Composites Dr. Andreas
More informationChapter 25: The Chemistry of Life: Organic and Biological Chemistry
Chemistry: The Central Science Chapter 25: The Chemistry of Life: Organic and Biological Chemistry The study of carbon compounds constitutes a separate branch of chemistry known as organic chemistry The
More information`1AP Biology Study Guide Chapter 2 v Atomic structure is the basis of life s chemistry Ø Living and non- living things are composed of atoms Ø
`1AP Biology Study Guide Chapter 2 v Atomic structure is the basis of life s chemistry Ø Living and non- living things are composed of atoms Ø Element pure substance only one kind of atom Ø Living things
More informationENV SCI 22 GROUP QUIZ WEEK 2
ENV SCI 22 GROUP QUIZ WEEK 2 ph OF ACIDS AND BASES 1) A decrease of one unit in the ph scale above represents a tenfold increase in the hydrogen ion concentration of a solution. For example, a solution
More informationMonte Carlo Simulation of Endlinking Oligomers
NASA/TM-1998-207649 Monte Carlo Simulation of Endlinking Oligomers Jeffrey A. Hinkley Langley Research Center, Hampton, Virginia Jennifer A. Young University of Virginia, Charlottesville, Virginia April
More informationInfluence of Nanoparticle s Surface Composition on the Properties of Epoxide Based Adhesives
Influence of Nanoparticle s Surface Composition on the Properties of Epoxide Based Adhesives A. Hartwig, J. Trautmann, M. Sebald har@ifam.fraunhofer.de EUADH 2008 - xford September 2008 utline Introduction
More informationSIMPLE MICROMECHANICAL MODEL OF PROTEIN CRYSTALS FOR THEIR MECHANICAL CHARACTERIZATIONS
EPJ Web of Conferences 6, 6 51 (21) DOI:1.151/epjconf/21651 Owned by the authors, published by EDP Sciences, 21 SIMPLE MICROMECHANICAL MODEL OF PROTEIN CRYSTALS FOR THEIR MECHANICAL CHARACTERIZATIONS Gwonchan
More informationNORTH CENTRAL HIGH SCHOOL NOTE & STUDY GUIDE. Honors Biology I
NOTE/STUDY GUIDE: Unit 1-2, Biochemistry Honors Biology I, Mr. Doc Miller, M.Ed. North Central High School Name: Period: Seat #: Date: NORTH CENTRAL HIGH SCHOOL NOTE & STUDY GUIDE Honors Biology I Unit
More informationHyeyoung Shin a, Tod A. Pascal ab, William A. Goddard III abc*, and Hyungjun Kim a* Korea
The Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol-Water Mixtures Hyeyoung Shin a, Tod
More informationChemistry in Biology. Section 1. Atoms, Elements, and Compounds
Section 1 Atoms, Elements, and Compounds Atoms! Chemistry is the study of matter.! Atoms are the building blocks of matter.! Neutrons and protons are located at the center of the atom.! Protons are positively
More informationChemistry in Biology Section 1 Atoms, Elements, and Compounds
Name Chemistry in Biology Section 1 Atoms, Elements, and Compounds Date Main Idea Details Scan the headings and boldfaced words in Section 1 of the chapter. Predict two things that you think might be discussed.
More informationInfrared Spectroscopy
Infrared Spectroscopy IR Spectroscopy Used to identify organic compounds IR spectroscopy provides a 100% identification if the spectrum is matched. If not, IR at least provides information about the types
More informationOrganic Chemistry 112 A B C - Syllabus Addendum for Prospective Teachers
Chapter Organic Chemistry 112 A B C - Syllabus Addendum for Prospective Teachers Ch 1-Structure and bonding Ch 2-Polar covalent bonds: Acids and bases McMurry, J. (2004) Organic Chemistry 6 th Edition
More informationA Coarse-Grained Model for Epoxy Molding Compound
pubs.acs.org/jpcb A Coarse-Grained Model for Epoxy Molding Compound Shaorui Yang, Zhiwei Cui, and Jianmin Qu*,, Department of Mechanical Engineering and Department of Civil and Environmental Engineering,
More informationReading Check (Warm up #) 1) What is an isotope? 2) What is a chemical compound?
12/11-12/14 Reading Check (Warm up #) 1) What is an isotope? 2) What is a chemical compound? Write your replies on your whiteboards 1) What are the compounds in this chemical equation? 2) What atoms can
More informationSupplementary Information for Atomistic Simulation of Spinodal Phase Separation Preceding Polymer Crystallization
Supplementary Information for Atomistic Simulation of Spinodal Phase Separation Preceding Polymer Crystallization Richard H. Gee * Naida Lacevic and Laurence E. Fried University of California Lawrence
More informationLecture No. (1) Introduction of Polymers
Lecture No. (1) Introduction of Polymers Polymer Structure Polymers are found in nature as proteins, cellulose, silk or synthesized like polyethylene, polystyrene and nylon. Some natural polymers can also
More informationChemistry 125 First Semester Name December 19, 2003 Final Examination
Chemistry 125 First Semester Name December 19, 2003 Final Examination This exam is budgeted for 150 minutes, but you may have 180 minutes to finish it. Good Luck. 1. (30 minutes) Describe evidence to support
More informationMechanical Properties of Tetra-Polyethylene and Tetra-Polyethylene Oxide Diamond Networks via Molecular Dynamics Simulations
Supplemental Information Mechanical Properties of Tetra-Polyethylene and Tetra-Polyethylene Oxide Diamond Networks via Molecular Dynamics Simulations Endian Wang and Fernando A. Escobedo Table S1 Lennard-Jones
More informationGuided Notes Unit 1: Biochemistry
Name: Date: Block: Chapter 2: The Chemistry of Life I. Concept 2.1: Atoms, Ions, and Molecules a. Atoms Guided Notes Unit 1: Biochemistry i. Atom: _ ii. (They are SUPER small! It would take 3 million carbon
More information