Supporting Information. How Different are the Characteristics of Aqueous Solutions of tert-
|
|
- Jeffery Terry
- 5 years ago
- Views:
Transcription
1 Supporting Information How Different are the Characteristics of Aqueous Solutions of tert- Butyl Alcohol and Trimethylamine--oxide? A Molecular Dynamics Simulation Study Dibyendu Bandyopadhyay, 1 Yash Kamble, 2,$ iharendu Choudhury 2,#,* 1 Heavy Water Division, 2 Theoretical Chemistry Section, Bhabha Atomic Research Centre, Trombay, Mumbai 4 85, India # Homi Bhabha ational Institute, Anushaktinagar, Mumbai 494, India $ Present address: Department of Chemical Engineering, Institute of Chemical Technology, Mumbai 419 *Corresponding author: nihcho@barc.gov.in, niharc22@yahoo.com, niharc27@gmail.com S1
2 Methods Order parameters to gauge water structure: Perfect ice structure is ideally tetrahedral with an almost perfect three-dimensional hydrogenbonded (H-bonded) network. Therefore, in ice there are 4 nearest neighbors around a central water molecule. In bulk water, due to thermal fluctuations, the H-bonded network is partially broken and therefore, perfect tetrahedral local order is not maintained. The presence of solutes or ions in water can also disrupt the perfect H-bonded structure and hence the tetrahedral order parameter. Here, we use two order parameters to assess the local structure of water, namely (1) average tetrahedral order parameter (<q>) and distribution of the tetrahedral angle made by any two nearest neighbors to the central water molecule and (2) distribution of hydrogen bonding angle of the first five neighbors of a water molecule. (1). Tetrahedral Order Parameter. The tetrahedral order parameter for the i th water molecule with its four nearest neighbors, q i is defined as qi 1 cos 8 jik (1) j k j where θ jik is the angle formed by the neighbors j and k with the central molecule i. The angle jik 2 is the tetrahedral angle referred in the main text as Td. The average value of the tetrahedral order parameter is then defined by averaging over all the water molecules in the system, viz., 1 q q i, (2) i1 S2
3 where the angular brackets denote time average. However, in case of broken H-bonded structure there will be two- and three-h-bonded water molecules. Therefore, the 3/8 pre-factor in the 2 nd term in Eq. (1) should be changed for two- and three-h-bonded water molecules as the numbers of angles formed are now one and three respectively. So, the pre-factor with the 2 nd term in the equation (1) will be 9/4 and ¾ for two- and three-h-bonded central water molecules respectively so that the molecular tetrahedral order parameter q i varies between and 1. For detailed discussion about the normalization refer to Refs. 1 and 2. (2). Hydrogen-bonded angle of the nearest neighbors. In a solution at high concentration of solutes, the possibility of replacing some of the water neighbors of a central water molecule by the sites of solute molecule is finite. And therefore, to calculate the distribution of hydrogen bonded angle HB of the different neighbors of a central water molecule, correct choice of neighbors is necessary. Once correct neighbors are chosen, we can easily calculate O O - H angle and its distribution. Splitting of g(r) into two hemispheres: In general g(r) can be defined as a ratio of local number density to bulk number density, viz., g ( r) ( r) / V ( r) r), ( where (r) is the number of species/molecules in a spherical shell of inner and outer radii r and r+dr around a central species/molecule. S3
4 ow total number (r) of particles can be split into (r) upper hemisphere + (r) lower hemisphere. For the definition of upper and lower hemispheres see Figure 6 of the main text. ow g (r) can be written as g ( r) ( g Upper hemisphere Upper hemisphere Upper hemisphere ( r) g Lower hemisphere / V ( r) ) / V ( r) Lower hemisphere Lower hemisphere / V ( r) It is apparent that the normalization at large distances for these two quantities will be.5 instead of 1 as in case of normal RDF. ( r) Local mole fraction of TBA/TMAO around a reference TBA/TMAO molecule is calculated by calculating the average numbers of TBA or TMAO and water molecules in a specified spherical region around the reference molecule and calculating the local mole fraction from the above as X 1 st shell solute solute water rcut and the ration X 1st shell /X bulk is finally calculated with the bulk mole fraction of the solute. Here we have chosen a spherical shell of radius 7.8Å around the solute for calculating the above ratio. Dipole moment of TBA and TMAO molecules Dipole moment (DM) of a molecule with atoms are calculated from the following relation: DM q i i1 r i S4
5 where q i is the partial charge on atom i and r i is the position vector of the i th atom with respect to molecular centre. Using the charge distribution and coordinates of the atoms corresponding to the force-field 3 used here, the calculated dipole moments for TBA and TMAO are 2.19 and 5.52 Debye respectively. The DM of only the polar part of the molecule is also calculated by considering C-OH group in case of TBA and =O group in case of TMAO using the same coordinate frame as the whole molecule. The calculated values for polar parts of TBA and TMAO are 2.12 and 4.83 Debye respectively. Results Density of the solution Densities of the aqueous solutions of TBA and TMAO molecules are calculated and the density values are plotted as a function of mole fraction for TBA and TMAO in Figure S1. The available S5
6 experimental densities are also shown in the same figure. The calculated values from the (g/cm 3 ) TBA-water MD Experiment TMAO-water MD Experiment X TBA/TMAO Figure S1: Density of the solution as a function of mole fraction of the solute (TBA or TMAO) present simulation are in very good agreement with the corresponding experimental results. [Refs. 4-6] Thus, the model used here in the present simulation correctly reproduces the volume expansion (density decrease) in case of TBA and volume contraction (density increase) in case of TMAO as a function of the solute mole fraction. 4 It justifies the validity of the model used here. Peak heights of the RDFs The height of the first peak of the RDF presented in Figure 1 of the main text varies with the mole fraction of TBA or TMAO. For TBA-TBA RDF, there are two peaks, one small and the other large peaks within 7.8 Å. Here in Figure S2(a) we show how the heights of these two peaks S6
7 varies with the concentration of TBA. The blue line (see scale on the right axis) is for the small peak at 4.6 Å, which forms probably due to TBA-TBA hydrogen bond formation. The almost Peak height Peak height TBA-TBA Height of the peak at 5.9 A o Height of the peak at 4.6 A TMAO-TMAO Height of the 1st peak Mole fraction of the solute Figure S2: Peak heights of (a) g CC (r) for TBA solution and (b) g (r) for TMAO solution. o linear increase of it with the TBA mole fraction demonstrates that in a concentrated solution, more and more TBA molecules are close to each other with their OH groups aligned towards each other. The change in the peak height of the major RDF peak (the red line) shows nonmonotonic changes with increasing concentration of the TBA. Beyond the TBA mole fraction of.8, the peak height decreases rapidly with concentration. Average number of hydrogen bonds S7
8 <n > <n > HB HB TBA-Wat HB TMAO-Wat HB TBA-TBA HB (a) water-water HB TBA Soln. TMAO Soln (b) X TBA/TMAO Figure S3: Average number of hydrogen bonds formed between two species as a function of concentration of the solute (TBA or TMAO). The extent of hydrogen bond formation between any pair of species in the solution can be quantified by calculating average number of hydrogen bonds formed per molecule of the different species. In Figure S3 (a) we show TBA-TBA and TBA-water hydrogen bonds and in Figure S3(b) the same between TMAO and water is shown as a function of mole fraction of the solute (TBA or TMAO). The TBA-TBA H-bond although small in number (see green line and right axis for the scale) increases monotonically with the concentration of TBA. The average number of TBA-water (red line) and TMAO-water (blue line) hydrogen bonds in aqueous S8
9 solutions of TBA and TMAO respectively however decreases with concentration of the solute ( TBA or TMAO). References (1) Errington, J. R.; Debenedetti, P. G. Relationship between Structural Order and the Anomalies of Liquid Water. ature 21, 49, (2) Bandyopadhyay, D.; Mohan, S.; Ghosh, S. K.; Choudhury,. Correlation of Structural Order, Anomalous Density, and Hydrogen Bonding etwork of Liquid Water. J. Phys. Chem. B 213, 117, (3) Fornili, A.; Civera, M.; Sironi, M.; Fornili, S. L. Molecular Dynamics Simulation of Aqueous Solutions of Trimethylamine--Oxide And tert-butyl Alcohol. Phys. Chem. Chem. Phys. 23, 5, (4) Anikeenko, A.V. ; Kadtsyn, E.D. ; Medvedev,.. Statistical geometry characterization of global structure of TMAO and TBA aqueous solutions. J. Mol. Liq. 217, 245, (5) G. I. Egorov; D. M. Makarov. Densities and volume properties of (water + tert-butanol) over the temperature range of ( to ) K at pressure of.1 MPa, J. Chem. Thermodyn. 211, 43, (6) G. I. Egorov; D. M. Makarov; A. M. Kolker. Density and Volumetric Properties of Aqueous Solutions of Trimethylamine Oxide in the Temperature Range from ( to ) K and at Pressures up to 1 MPa. J. Chem. Eng. Data. 215, 6, S9
Structure of the First and Second Neighbor Shells of Water: Quantitative Relation with Translational and Orientational Order.
Structure of the First and Second Neighbor Shells of Water: Quantitative Relation with Translational and Orientational Order Zhenyu Yan, Sergey V. Buldyrev,, Pradeep Kumar, Nicolas Giovambattista 3, Pablo
More informationWater-Mediated Interactions Between. Trimethylamine-N-Oxide and Urea
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 214 Water-Mediated Interactions Between Trimethylamine-N-Oxide and Urea Johannes Hunger,,
More informationDescription of the MULFIT program February 1998 by G. G. Ferenczy, C. A. Reynolds and P. J. Winn modified by A. J.
Description of the MULFIT program February 1998 by G. G. Ferenczy, C. A. Reynolds and P. J. Winn modified by A. J. Stone, 2006 2009 1 Introduction This program is the realisation of a method for calculating
More information2.2.2 Bonding and Structure
2.2.2 Bonding and Structure Ionic Bonding Definition: Ionic bonding is the electrostatic force of attraction between oppositely charged ions formed by electron transfer. Metal atoms lose electrons to form
More informationTitle Super- and subcritical hydration of Thermodynamics of hydration Author(s) Matubayasi, N; Nakahara, M Citation JOURNAL OF CHEMICAL PHYSICS (2000), 8109 Issue Date 2000-05-08 URL http://hdl.handle.net/2433/50350
More informationTetrahedral Order of Water. Jonathan Lam Chun Cheong September 16, 2014 Science Center G26
Tetrahedral Order of Water Jonathan Lam Chun Cheong September 16, 2014 Science Center G26 Simple Quiz What happens to its volume when a piece of solid melts? A) Expands B) Contracts C) Remains unchange
More informationThe change in free energy on transferring an ion from a medium of low dielectric constantε1 to one of high dielectric constant ε2:
The Born Energy of an Ion The free energy density of an electric field E arising from a charge is ½(ε 0 ε E 2 ) per unit volume Integrating the energy density of an ion over all of space = Born energy:
More informationDefinition: An Ionic bond is the electrostatic force of attraction between oppositely charged ions formed by electron transfer.
3 Bonding Definition An Ionic bond is the electrostatic force of attraction between oppositely charged ions formed by electron transfer. Metal atoms lose electrons to form +ve ions. on-metal atoms gain
More informationXANES spectra of Bulk Water (Ph. Wernet, A. Nilsson, et al. Science 304, 995 (2004)) Pre-edge peak Post-edge
XANES spectra of Bulk Water (Ph. Wernet, A. Nilsson, et al. Science 304, 995 (2004)) Pre-edge peak Post-edge Transition State Potential Method Consider an electronic transition: Initial state Final state
More informationSome properties of water
Some properties of water Hydrogen bond network Solvation under the microscope 1 Water solutions Oil and water does not mix at equilibrium essentially due to entropy Substances that does not mix with water
More informationExercise 1: Structure and dipole moment of a small molecule
Introduction to computational chemistry Exercise 1: Structure and dipole moment of a small molecule Vesa Hänninen 1 Introduction In this exercise the equilibrium structure and the dipole moment of a small
More informationCOOPERATIVE ORIGIN OF LOW-DENSITY DOMAINS IN LIQUID WATER. Jeffrey R. Errington, Pablo G. Debenedetti *, and Salvatore Torquato
6/18/02 COOPERATIVE ORIGIN OF LOW-DENSITY DOMAINS IN LIQUID WATER by Jeffrey R. Errington, Pablo G. Debenedetti *, and Salvatore Torquato Department of Chemical Engineering, Princeton University, Princeton,
More informationElectronic Supplementary Information
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2014 Electronic Supplementary Information Computational investigation of structural
More informationCS 2, HCN, BeF 2 Trigonal planar. Cl 120 BF 3, AlCl 3, SO 3, NO 3-, CO NCl 3,PF 3,ClO 3,H 3 O + ...
Shape of molecules Name No bonding pairs No lone pairs Diagram Bond angle Examples linear 2 0 l Be l 180 2, S 2, N, Be 2 Trigonal planar 3 0 l l 120 B 3, All 3, S 3, N 3-, 2-3 B Tetrahedral 4 0 109.5 Sil
More informationThe dative covalent bond acts like an ordinary covalent bond when thinking about shape so in NH 4. the shape is tetrahedral
1.3 Bonding Definition Ionic bonding is the electrostatic force of attraction between oppositely charged ions formed by electron transfer. Metal atoms lose electrons to form ve ions. Non-metal atoms gain
More informationPhotoinduced Water Oxidation at the Aqueous. GaN Interface: Deprotonation Kinetics of. the First Proton-Coupled Electron-Transfer Step
Supporting Information Photoinduced Water Oxidation at the Aqueous Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step Mehmed Z. Ertem,,,* eerav Kharche,,* Victor S. Batista,
More informationCrystal Polymorphism in Hydrophobically Nanoconfined Water. O. Vilanova, G. Franzese Universitat de Barcelona
Crystal Polymorphism in Hydrophobically Nanoconfined Water O. Vilanova, G. Franzese Universitat de Barcelona Water s phase diagram Phase diagram of bulk water presents up to 15 different phases Typical
More informationChemistry 3.4 AS WORKBOOK. Working to Excellence Working to Excellence
Chemistry 3.4 AS 91390 Demonstrate understanding of thermochemical principles and the properties of particles and substances WORKBOOK Working to Excellence Working to Excellence CONTENTS 1. Writing Excellence
More informationNucleation rate (m -3 s -1 ) Radius of water nano droplet (Å) 1e+00 1e-64 1e-128 1e-192 1e-256
Supplementary Figures Nucleation rate (m -3 s -1 ) 1e+00 1e-64 1e-128 1e-192 1e-256 Calculated R in bulk water Calculated R in droplet Modified CNT 20 30 40 50 60 70 Radius of water nano droplet (Å) Supplementary
More informationHydrogen bonding in oxalic acid and its complexes: A database study of neutron structures
PRAMANA c Indian Academy of Sciences Vol. 63, No. 2 journal of August 2004 physics pp. 263 269 Hydrogen bonding in oxalic acid and its complexes: A database study of neutron structures R CHITRA, AMIT DAS,
More informationStructure of the first- and second-neighbor shells of simulated water: Quantitative relation to translational and orientational order
PHYSICAL REVIEW E 76, 7 Structure of the first- and second-neighbor shells of simulated water: Quantitative relation to translational and orientational order Zhenyu Yan, Sergey V. Buldyrev,, Pradeep Kumar,
More informationAtomic structure & interatomic bonding. Chapter two
Atomic structure & interatomic bonding Chapter two 1 Atomic Structure Mass Charge Proton 1.67 х 10-27 kg + 1.60 х 10-19 C Neutron 1.67 х 10-27 kg Neutral Electron 9.11 х 10-31 kg - 1.60 х 10-19 C Electron
More information1 Must be dot-and-cross circles for outer shells NOT needed IGNORE inner shells Non-bonding electrons of N do not need to be shown as a pair.
Question Expected Answers Marks Additional Guidance 1 a i a shared pair of electrons 1 ALLOW any response that communicates electron pair ALLOW shared pairs ii N iii Shape: pyramidal (trigonal) pyramid
More informationSave My Exams! The Home of Revision For more awesome GCSE and A level resources, visit us at Covalent bonding.
Covalent bonding Mark Scheme Level Subject Exam Board Topic Booklet Pre U Chemistry Cambridge International Examinations Covalent bonding-chemical forces Mark Scheme Time Allowed: 72 minutes Score: /60
More informationCHEM-UA 127: Advanced General Chemistry I
1 CHEM-UA 127: Advanced General Chemistry I Notes for Lecture 6 I MOLECULAR GEOMETRY AND COORDINATES Consider a diatomic molecule AB Imagine fixing this molecule at a very specific spatial location, as
More informationNew Perspective on structure and bonding in water using XAS and XRS
New Perspective on structure and bonding in water using XAS and XRS Anders Nilsson Stanford Synchrotron Radiation Laboratory (SSRL) and Stockholm University, Sweden R. Ludwig Angew. Chem. 40, 1808 (2001)
More informationULTRASONIC INVESTIGATIONS IN A LIQUID MIXTURE OF ETHYLENEGLYCOL WITH n-butanol
ULTRASONIC INVESTIGATIONS IN A LIQUID MIXTURE OF ETHYLENEGLYCOL WITH n-butanol *D.NAGENDRA 1, D. RAMACHANDRAN 2 1 Department of Chemistry, RGUKT(APIIIT), Nuzvid. *Corresponding author : nagendrad.che @gmail.com.
More informationStructural and dynamical properties of Polyethylenimine in explicit water at different protonation states: A Molecular Dynamics Study
This journal is The Royal Society of Chemistry Structural and dynamical properties of Polyethylenimine in explicit water at different protonation states: A Molecular Dynamics Study Chandan Kumar Choudhury
More informationSome properties of water
Some properties of water Hydrogen bond network Solvation under the microscope 1 NB Queste diapositive sono state preparate per il corso di Biofisica tenuto dal Dr. Attilio V. Vargiu presso il Dipartimento
More informationThermodynamic study of liquid with solver ζ & suitable η max as a pole in basic two parameter Khasare s equation of state
Available online at www.pelagiaresearchlibrary.com Advances in Applied Science Research,, 3 (5):353-359 ISSN: 976-86 CODEN (USA): AASRFC Thermodynamic study of liquid with solver ζ & suitable η max as
More informationKirkwood-Buff Integrals for Aqueous Urea Solutions Based upon the Quantum Chemical Electrostatic Potential and Interaction Energies
Supporting Information for Kirkwood-Buff Integrals for Aqueous Urea Solutions Based upon the Quantum Chemical Electrostatic Potential and Interaction Energies Shuntaro Chiba, 1* Tadaomi Furuta, 2 and Seishi
More informationMolecular Interaction Study of Binary Solutions of n-butyl Acetate and Isopropanol at Various Temperatures
Research Inventy: International Journal of Engineering And Science Vol.8, Issue 2 (May 2018), PP -54-59 Issn (e): 2278-4721, Issn (p):2319-6483, www.researchinventy.com Molecular Interaction Study of Binary
More informationElectronic Supplementary Information
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 7 Electronic Supplementary Information Modulation in the Acidity Constant of
More informationStructure and Interaction in Aqueous Urea-Trimethylamine-N-oxide Solutions
Published on Web 03/21/2007 Structure and Interaction in Aqueous Urea-Trimethylamine-N-oxide Solutions Sandip Paul and Grenfell N. Patey* Contribution from the Department of Chemistry, UniVersity of British
More informationRoto-translational motion in liquid water and its structural implication
Volume 215. number 6 CHEMICAL PHYSICS LETTERS 17 December 1993 Roto-translational motion in liquid water and its structural implication I.M. Svishchev and P.G. Kusalik Department of Chemistry, Dalhousie
More informationMolecular Dynamics Simulation Study of the Ionic Mobility of OH Using the OSS2 Model
1154 Bull. Korean Chem. Soc. 2006, Vol. 27, No. 8 Song Hi Lee Molecular Dynamics Simulation Study of the Ionic Mobility of OH Using the OSS2 Model Song Hi Lee Department of Chemistry, Kyungsung University,
More information2.26 Intermolecular Forces
2.26 Intermolecular Forces Intermolecular forces are the relatively weak forces that exist between molecules. These govern the physical properties such as boiling point, melting point, solubility in solvents
More informationVarious approximations for describing electrons in metals, starting with the simplest: E=0 jellium model = particle in a box
) Metallic Bond The outer electrons are weakly bound. They roam freely in the space between the atoms and thus are able to conduct electricity. They can be approximated by free electrons in a constant,
More informationMolecular dynamics simulation of small water-binding cavitands
Chemical Physics Letters 423 (2006) 312 316 www.elsevier.com/locate/cplett Molecular dynamics simulation of small water-binding cavitands Giovanna Longhi a, Fabrizio Fabris b, Cristiano Zonta b, Sandro
More information6 Shapes of molecules and intermolecular forces Answers to practice questions. OCR Chemistry A. Question Answer Marks Guidance
1 (a) (i) HI, HBr, HCl, HF 1 (a) (ii) CF 4, CH 3 I, CH 2 Br 2, CHCl 2 F 1 (b) (i) CO 2 and HCN: linear H 2 O and SCl 2 : non-linear BF 3 and SO 3 : trigonal planar NH 3 and H 3 O + : pyramidal AlCl 4 and
More information6 Hydrophobic interactions
The Physics and Chemistry of Water 6 Hydrophobic interactions A non-polar molecule in water disrupts the H- bond structure by forcing some water molecules to give up their hydrogen bonds. As a result,
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 information11. Proton NMR (text , 12.11, 12.12)
2009, Department of Chemistry, The University of Western Ontario 11.1 11. Proton NMR (text 12.6 12.9, 12.11, 12.12) A. Proton Signals Like 13 C, 1 H atoms have spins of ±½, and when they are placed in
More informationA provisional Presentation File is available at the URL:
2 A provisional Presentation File is available at the URL: http://www.ugc-inno-nehu.com/isc204.ppt The presentation of this material is scheduled on February 07, 204 and the duration for the slot is 5minutes.
More informationThe samples used in these calculations were arranged as perfect diamond crystal of
Chapter 5 Results 5.1 Hydrogen Diffusion 5.1.1 Computational Details The samples used in these calculations were arranged as perfect diamond crystal of a2 2 2 unit cells, i.e. 64 carbon atoms. The effect
More information16 years ago TODAY (9/11) at 8:46, the first tower was hit at 9:03, the second tower was hit. Lecture 2 (9/11/17)
16 years ago TODAY (9/11) at 8:46, the first tower was hit at 9:03, the second tower was hit By Anthony Quintano - https://www.flickr.com/photos/quintanomedia/15071865580, CC BY 2.0, https://commons.wikimedia.org/w/index.php?curid=38538291
More informationPaper Reference. Thursday 18 January 2007 Morning Time: 1 hour
Centre No. Candidate No. Paper Reference(s) 6243/02 Edexcel GCE Chemistry Advanced Subsidiary Unit Test 3B Thursday 18 January 2007 Morning Time: 1 hour Materials required for examination Nil You may use
More informationMichael W. Mahoney Department of Physics, Yale University, New Haven, Connecticut 06520
JOURNAL OF CHEMICAL PHYSICS VOLUME 115, NUMBER 23 15 DECEMBER 2001 Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential
More informationMOLECULAR DYNAMICS SIMULATION OF THE STRUCTURE OF C6 ALKANES INTRODUCTION. A. V. Anikeenko, A. V. Kim, and N. N. Medvedev UDC 544.2: 544.
Journal of Structural Chemistry. Vol. 51, No. 6, pp. 1090-1096, 2010 Original Russian Text Copyright 2010 by A. V. Anikeenko, A. V. Kim, and N. N. Medvedev MOLECULAR DYNAMICS SIMULATION OF THE STRUCTURE
More informationAngew. Chem. Int. Ed. 2017, 56, 1 6. Jyotirmoy Ghosh
Angew. Chem. Int. Ed. 2017, 56, 1 6 Jyotirmoy Ghosh 1 29-04-17 Introduction 1. Crystal engineering is the management of host guest hydrogen bonding and a key process for stable encapsulation of alcohol
More informationSuperfluidity in Hydrogen-Deuterium Mixed Clusters
Journal of Low Temperature Physics - QFS2009 manuscript No. (will be inserted by the editor) Superfluidity in Hydrogen-Deuterium Mixed Clusters Soomin Shim Yongkyung Kwon Received: date / Accepted: date
More informationAtoms, Amount, Equations & Reactions (Acid-Base Redox)
Atoms, Amount, Equations & Reactions (Acid-Base Redox) Mark Scheme 1 Level Subject Exam Board Topic Sub-Topic Booklet Mark Scheme 1 A Level Chemistry OCR Atoms, Amount, Equations & Reactions (Acid- Base
More informationIC1001 Kick-Off Meeting - 1
IC1001 Kick-Off Meeting - 1 DENSITY STUDIES ON ION-ION AND ION-SOLVENT INTERACTIONS OF AQUEOUS SOLUTIONS OF IMIDAZOLIUM CHLORIDE IONIC LIQUIDS [MIm][Cl] AND [BMIm][Cl] AT DIFFERENT TEMPERATURES Associate
More informationApparent molar volume of sodium chloride in mixed solvent at different temperatures
Ultra Chemistry Vol. 8(2), 205-210 (2012). Apparent molar volume of sodium chloride in mixed solvent at different temperatures C.K. RATH 1, N.C. ROUT 2, S.P. DAS 3 and P.K. MISHRA 4 1 Department of Chemistry,
More informationAssessment Schedule 2017 Chemistry: Demonstrate understanding of thermochemical principles and the properties of particles and substances (91390)
NCEA Level 3 Chemistry (91390) 2017 page 1 of 6 Assessment Schedule 2017 Chemistry: Demonstrate understanding of thermochemical principles and the properties of particles and substances (91390) Evidence
More informationComputer simulation study of liquid CH 2 F 2 with a new effective pair potential model
JOURNAL OF CHEMICAL PHYSICS VOLUME 110, NUMBER 6 8 FEBRUARY 1999 Computer simulation study of liquid CH 2 F 2 with a new effective pair potential model Pál Jedlovszky a),b) and Mihaly Mezei Department
More informationBonding Chapter 7. Bond an attractive force that holds two atoms together. Atoms bond to obtain a more stable electronic configuration.
Bonding Chapter 7 Bond an attractive force that holds two atoms together. Atoms bond to obtain a more stable electronic configuration. Ionic bonds attraction between oppositely charged atoms/molecules
More informationPotentials, periodicity
Potentials, periodicity Lecture 2 1/23/18 1 Survey responses 2 Topic requests DFT (10), Molecular dynamics (7), Monte Carlo (5) Machine Learning (4), High-throughput, Databases (4) NEB, phonons, Non-equilibrium
More informationProperties of substances are largely dependent on the bonds holding the material together.
Basics of Chemical Bonding AP Chemistry Lecture Outline Properties of substances are largely dependent on the bonds holding the material together. Basics of Bonding A chemical bond occurs when atoms or
More informationCHEM1902 Example Multiple Choice Questions
M902 xample Multiple hoice Questions The following multiple choice questions are provided to illustrate the type of questions used in this section of the paper and to provide you with extra practice. It
More informationMeasurement and Calculation of Physico-Chemical Properties of Binary Mixtures Containing Xylene and 1- Alkanol
Chemical Methodologies 2(2018) 308-314 Chemical Methodologies Journal homepage: http://chemmethod.com Original Research article Measurement and Calculation of Physico-Chemical Properties of Binary Mixtures
More informationPCCP. Molecular dynamics simulation of aqueous solutions of trimethylamine-n-oxide and tert-butyl alcohol. Introduction. Computational methods
PCCP Molecular dynamics simulation of aqueous solutions of trimethylamine-n-oxide and tert-butyl alcohol Arianna Fornili, a Monica Civera, a Maurizio Sironi a and Sandro L. Fornili* b a CISI and Department
More informationPreliminary Exam: Electromagnetism, Thursday January 12, :00-12:00
1 Preliminary Exam: Electromagnetism, Thursday January 12, 2017. 9:00-12:00 Answer a total of any THREE out of the four questions. For your answers you can use either the blue books or individual sheets
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 information2. Calculation.Methods The MD simulations have been performed by using a modified central force potential [14] and
T he E ffect o f P re ssu re on th e H y d ro g e n B o n d S tru c tu re o f Liquid W a te r G. Pálinkás Central Research Institute for Chemistry of the Hungarian Academy of Sciences, Budapest. Hungary
More informationMonte Carlo simulation of confined water
Monte Carlo simulation of confined water Author: Guillermo Cámbara Ruiz Advisor: Giancarlo Franzese Facultat de Física, Universitat de Barcelona, Diagonal 645, 08028 Barcelona, Spain. Abstract: In living
More informationUnit 7: Basic Concepts of Chemical Bonding. Chemical Bonds. Lewis Symbols. The Octet Rule. Transition Metal Ions. Ionic Bonding 11/17/15
Unit 7: Basic Concepts of Chemical Bonding Topics Covered Chemical bonds Ionic bonds Covalent bonds Bond polarity and electronegativity Lewis structures Exceptions to the octet rule Strength of covalent
More informationBonding. Computer Lab: Ionic Bonds. Important Notes 3/22/18
Bonding What are ionic bonds, and how are they formed? Computer Lab: Ionic Bonds Go to http://www.pbslearningmedia.org/asset/ lsps07_int_ionicbonding/ Read each screen and follow the directions where appropriate.
More informationAS LEVEL CHEMISTRY BONDING AND STRUCTURE PERIODICITY
AS LEVEL CHEMISTRY BONDING AND STRUCTURE PERIODICITY Answer all questions Max 90 marks Name.. Mark../90...% Grade Paddington Academy 1 1. Draw a dot-and-cross diagram for CaCl 2. [Total 2 marks] 2. Magnesium
More informationQuestion Expected Answers Marks Additional Guidance 1 (a) i 20 1 ii 2 1 iii 5 1 (b) i
1 (a) i 0 1 ii 1 iii 5 1 (b) i 69.8 1 ii 96.0 1 Allow 96 iii moles of NaNO 3 = 0.05 mass = 0.05 x 85 = 4.5 (g) 4.8 g worth 1 (wrong M r ) Accept 4.3 but not 4. (ecf for calculated moles x 85) iv.51 x 10
More informationStates of matter Part 1
Physical pharmacy I 1. States of matter (2 Lectures) 2. Thermodynamics (2 Lectures) 3. Solution of non-electrolyte 4. Solution of electrolyte 5. Ionic equilibria 6. Buffered and isotonic solution Physical
More informationF321 Mark Scheme June Question Answer Marks Guidance 1 (a) (i) Mass of the isotope compared to 1/12th OR mass of the atom compared to 1/12th
1 (a) (i) Mass of the isotope compared to 1/12th mass of the atom compared to 1/12th (the mass of an atom of) 12 C 2 ALLOW for 12 C: carbon-12 C-12 C 12 12C ALLOW mass of a mole of the isotope mass of
More informationSupporting Information
Supporting Information Tuning of Second-Order Nonlinear Optical Response Properties of Aryl-Substituted Boron-Dipyrromethene Dyes: Unidirectional Charge Transfer Coupled with Structural Tailoring Ramprasad
More informationStates of matter Part 1. Lecture 1. University of Kerbala. Hamid Alghurabi Assistant Lecturer in Pharmaceutics. Physical Pharmacy
Physical pharmacy I 1. States of matter (2 Lectures) 2. Thermodynamics (2 Lectures) 3. Solution of non-electrolyte 4. Solution of electrolyte 5. Ionic equilibria 6. Buffered and isotonic solution Physical
More informationDave S. Walker and Geraldine L. Richmond*
J. Phys. Chem. C 2007, 111, 8321-8330 8321 Understanding the Effects of Hydrogen Bonding at the Vapor-Water Interface: Vibrational Sum Frequency Spectroscopy of H 2 O/HOD/D 2 O Mixtures Studied Using Molecular
More informationDielectric Relaxation Studies of Binary Mixtures of Ethanol and Chlorobenzene in Benzene Solution from Microwave Absorption Data
Dielectric Relaxation Studies of Binary Mixtures of Ethanol and Chlorobenzene in Benzene Solution from Microwave Absorption Data Vimal Sharma and Nagesh Thakur Department of Physics, H. P. University,
More informationPolarity in Molecules!
Chapter 9 part 2: Polarity in Molecules, Valence Bond Theory! Read:!!BLB 9.3 5! W:!!BLB 9.33, 35, 38!!!Packet 9:8-11! Know:! bond angles and geometry! polarity of molecules! Polarity in Molecules! " Just
More informationQuestions 1-2 Consider the atoms of the following elements. Assume that the atoms are in the ground state. a. S b. Ca c. Ga d. Sb e.
AP Chemistry Fall Semester Practice Exam 5 MULTIPLE CHOICE PORTION: Write the letter for the correct answer to the following questions on the provided answer sheet. Each multiple choice question is worth
More informationEdexcel Chemistry A-level
Edexcel Chemistry A-level Topic 2 - Bonding and Structure Flashcards What are ions? What are ions? Charged particles that is formed when an atom loses or gains electrons What is the charge of the ion when
More informationForce Field for Water Based on Neural Network
Force Field for Water Based on Neural Network Hao Wang Department of Chemistry, Duke University, Durham, NC 27708, USA Weitao Yang* Department of Chemistry, Duke University, Durham, NC 27708, USA Department
More informationTheoretical evaluation of various thermodynamic properties of acrylates with a higher straight chain alknanol at K
Available online at www.pelagiaresearchlibrary.com Advances in Applied Science Research, 2014, 5(4):66-73 ISSN: 0976-8610 CODEN (USA): AASRFC Theoretical evaluation of various thermodynamic properties
More informationClick here to start.
Questions and Mark Scheme from OCR AS GCE CHEMISTRY A with links to video explanations on Youtube F321/01 Atoms, Bonds and Groups January 2013 Duration: 1 hour Click here to start Note: The material presented
More informationDipole Moment Studies of H-Bonded Complexes of Anilines with Alcohol
IOSR Journal of Applied Physics (IOSR-JAP) e-issn: 78-4861.Volume 9, Issue 4 Ver. III (Jul. Aug. 017), PP 4-47 www.iosrjournals.org Dipole Moment Studies of H-Bonded Complexes of Anilines with Alcohol
More informationCHAPTER 6 CHEMICAL BONDING SHORT QUESTION WITH ANSWERS Q.1 Dipole moments of chlorobenzene is 1.70 D and of chlorobenzene is 2.5 D while that of paradichlorbenzene is zero; why? Benzene has zero dipole
More informationRADIAL DISTRIBUTION FUNCTION- DEMYSTIFIED
RADIAL DISTRIBUTION FUNCTION- DEMYSTIFIED Problem 1/ Correct Statement is: 1. Every curve in a radial distribution plot should have an integrated area equal to one. 2. The maxima in the Radial probability
More informationAssessment Schedule 2011 Chemistry: Describe properties of particles and thermochemical principles (90780)
NCEA Level 3 Chemistry (90780) 2011 page 1 of 7 Assessment Schedule 2011 Chemistry: Describe properties of particles and thermochemical principles (90780) Evidence Statement Q Evidence Achievement Achievement
More informationSome important constants. c = x 10 8 m s -1 m e = x kg N A = x 10
CH101 GENERAL CHEMISTRY I MID TERM EXAMINATION FALL SEMESTER 2008 Wednesday 22 October 2008: 1900 2100 Attempt all SIX questions A copy of the periodic table is supplied Some important constants h = 6.626
More informationPHYS102 EXAM #1 February 17, MULTIPLE CHOICE. Choose the one alternative that best completes the statement or answers the question.
PHYS02 EXAM # February 7, 2005 Last Name First Name MULTIPLE CHOICE. Choose the one alternative that best completes the statement or answers the question. ) A spherical metallic shell carries a charge
More informationA) Multiple Choice Questions: Place your answer in the space in front of each question.
Student Name: Topic 1: Covalent Bonding omework A) Multiple Choice Questions: Place your answer in the space in front of each question. 1) When two atoms of nitrogen bond, how many pairs of electrons will
More informationStudy and analysis of various mixing rules of refractive index for some liquid mixtures
Study and analysis of various mixing rules of refractive index for some liquid mixtures Sheeraz Akbar Assistant professor, Department of Physics, Vssd College, Kanpur,U.P.,INDIA. Abstract. In present paper
More informationChapter 15 Appendix Moment of Inertia of a Spherical Shell
Chapter 1 Appendix Moment of nertia of a Spherical Shell t is common to regard the rotation of a rigid object with spherical symmetry; we live on one such object (not entirely uniform and not entirely
More informationPotential Energy Surface and Binding Energy in External Electric Field: Modulation of Anion π Interactions for Graphene Based Receptors
Potential Energy Surface and Binding Energy in External Electric Field: Modulation of Anion π Interactions for Graphene Based Receptors Cina Foroutan Nejad a and Radek Marek a,b a National Center for Biomolecular
More informationHour Exam 3 on Chap 6, 7, and 8 is this Friday 11/12. A practice exam is posted on the course website.
11/8/2010 1 Chem 105 Monday 11 Nov 2010 Bond length qualitative Polarity Polarity and geometry Bond energy our Exam 3 on Chap 6, 7, and 8 is this riday 11/12. A practice exam is posted on the course website.
More informationWater structure near single and multi-layer nanoscopic hydrophobic plates of varying separation and interaction potentials
Bull. Mater. Sci., Vol. 31, No. 3, June 2008, pp. 525 532. Indian Academy of Sciences. Water structure near single and multi-layer nanoscopic hydrophobic plates of varying separation and interaction potentials
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 informationElectronic Supplementary Information Effective lead optimization targeted for displacing bridging water molecule
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Electronic Supplementary Information Effective lead optimization targeted for displacing
More informationA covalent bond is a shared pair of electrons between atoms of two non-metal elements.
Bonding, Structure and properties Atoms can be held together by chemical bonds. When atoms form bonds, they can achieve a stable electron arrangement (full outer electron shell). To achieve a stable electron
More informationThursday 10 January 2013 Morning
Thursday 10 January 2013 Morning AS GCE CHEMISTRY A F321/01 Atoms, Bonds and Groups *F314420113* Candidates answer on the Question Paper. OCR supplied materials: Data Sheet for Chemistry A (inserted) Other
More informationCHEM 231 Final Exam Review Challenge Program
CHEM 231 Final Exam Review Challenge Program Directions: Read these!! Conversions: 1 ml = 1 cm 3 1 gallon=3.785 Liter 1 pound(lb) = 454 g 760 torr = 1 atm T(in K) = T(in C) + 273 Avagadro s number: 6.022
More informationWater Science and the Environment
Water Science and the Environment HWRS 201 Dr. Zreda Mr. Ghasemian Fall 2015 What is water? A cup of water is an enormous number of H 2 O molecules, each made of 2 atoms of hydrogen and one of oxygen.
More information