Effects of Force Fields in Simulating Nanoto Subnano- level Geo-materials
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1 Effects of Force Fields in Simulating Nanoto Subnano- level Geo-materials Chung R. Song Sudarshan Adhikari Weidong Wu, Ahmed Al-Ostaz Department of Civil Engineering The University of Mississippi University, MS 38677
2 Contents Motivation Force Fields Results Concluding Remarks
3 Motivation 1 Nanomechanics provides valuable information regarding material properties in nano- to subnano- level. Can investigate the interaction of clay minerals and chemicals, to supply input parameters for higher h scale mechanics, bio degradation of environmental materials and so on. Force field is most important. Force field is based on non deterministic mechanics so called Heiderberg s principle of uncertainty.
4 Motivation 2 Each force field has its own assumptions or approximations. Without selecting the correct field molecular mechanics simulation may be a black box. Rational force fields for soils are not researched extensively.
5 Force Field Fundamental Molecular Mechanics P Total = PCoul PVDW PBond Stretch PAngleBend PTorsion P Coul = 2 e 4πε o i j q i q j 12 Ro R PVDW = Do 2 i j rij r r ij o ij 6 Well developed d Cauchy-Born rule. Well developed input parameters.
6 Force Field Coupled Molecular Mechanics P = P P = P P P Bond Stretch uncoupl coupl bond bb P bθ bφ = K b F bb' F b, θ 2 bb' bθ ( b b ( b b ( b b 2 K 3 ( b' b' ( θ θ ( b b 3 K 4 ( b b [ ( 1 ( 2 ( 3 F ( 1 cosφ F ( 1 cos 2φ F ( 1 cos3φ ] ( b b 3 b, φ b, φ b, φ b, φ 4 Well developed d input parameters? a How do we know them?
7 Force Field Coupled Molecular Mechanics From experiments From theory From empricism Combination Typically a proper force field is determined from the crystal structure of molecules. Soils with impurities have very complicated structures, and selection of the proper force field is difficult. Several force fields are tried in this study.
8 Force Field Coupled Molecular Mechanics COMPASS (Condensed-phase Optimized Molecular Potentials for Atomistic simulation Studies theoretical, quantumn mechanics based, ab-initio, i i (Sun et al PCFF (Polymer-Consistent Force Field ab-initio experimental, Warshel, Lifson and coworkers (1973, 1974 CVFF (Consistent Valence Force Field small organics, experimental, experimental, (Maple et al Universal most conventional, experimentally determined
9 Results Force Field Discover/ Discover/ Discover/ Forcite/ Published COMPASS PCFF CVFF Universal Results ** Elastic Modulus a b (GPa 95.6 c Poisson's Ratio b.7979 c Lame Constant λ (GPa c Lame Constant µ (GPa c * Other conditions: Temperature=25 o C, Dynamic Time=5 pico seconds, Time Step=1 femto second, constant volume & constant temperature conditon. a Dutta and Penumadu (27, b Wang et al. (27, Olemiss c Base (1995 Civil Engineering
10 Cell Size Effects Molecular Level Jennite in Cement Jennite Supercell/ Properties 1a 1b 1c 2a 2b 2c Ref Results MD Tools FC DC FC DC E ν κ G Page 1
11 Concluding Remarks COMPASS, the one which has a capability to obtain constants from ab-initio quantum mechanics, generally shows the most reasonable results for quartz sands. PCFF and CVFF resulted in much higher modulus and incorrect results for sands. Universal, the one which is based on conventional molecular mechanics, also showed unrealistic results for sands. However, Discover COMPASS did not show reasonable results for Jennite From the study, the importance of selecting the proper force field is demonstrated.
12 Thank you for your attention. Questions? s?
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