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Abstract

A general all-atom force field for atomistic simulation of common organic molecules, inorganic small molecules, and polymers was developed using state-of-the-art ab initio and empirical parametrization techniques. The valence parameters and atomic partial charges were derived by fitting to ab initio data, and the van der Waals (vdW) parameters were derived by conducting MD simulations of molecular liquids and fitting the simulated cohesive energies and equilibrium densities to experimental data. The combined parametrization procedure significantly improves the quality of a general force field. Validation studies based on large number of isolated molecules, molecular liquids and molecular crystals, representing 28 molecular classes, show that the present force field enables accurate and simultaneous prediction of structural, conformational, vibrational, and thermophysical properties for a broad range of molecules in isolation and in condensed phases. Detailed results of the parametrization and validation for alkane and benzene compounds are presented.

This article is cited by 818 publications.

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  435. Masahiro Horiguchi, Shinichiro Okuhara, Eiji Shimano, Daisuke Fujimoto, Hiroki Takahashi, Hirohito Tsue, and, Rui Tamura. Mechanistic Flexibility of Solvent-Assisted Solid-to-Solid Polymorphic Transition Causing Preferential Enrichment: Significant Contribution of π/π and CH/π Interactions as Well as Hydrogen Bonds. Crystal Growth & Design2007,7 (9) , 1643-1652. DOI: 10.1021/cg070083w.
  436. Rustam Z. Khaliullin, Martin Head-Gordon, and, Alexis T. Bell. Theoretical Study of Solvent Effects on the Thermodynamics of Iron(III) [Tetrakis(pentafluorophenyl)]porphyrin Chloride Dissociation. The Journal of Physical Chemistry B2007,111 (37) , 10992-10998. DOI: 10.1021/jp073557a.
  437. Kishore K. Jena, K. V. S. N. Raju, B. Prathab, and, Tejraj M. Aminabhavi. Hyperbranched Polyesters: Synthesis, Characterization, and Molecular Simulations. The Journal of Physical Chemistry B2007,111 (30) , 8801-8811. DOI: 10.1021/jp070513t.
  438. Lifeng Zhao, Lianchi Liu, and, Huai Sun. Semi-ionic Model for Metal Oxides and Their Interfaces with Organic Molecules. The Journal of Physical Chemistry C2007,111 (28) , 10610-10617. DOI: 10.1021/jp071775y.
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  440. Fernando Alvarez-Ramirez and, Yosadara Ruiz-Morales. Ab Initio Molecular Dynamics Calculations of the Phase Transformation Mechanism for the Formation of TiO2 Titanate-Type Nanosheets from Anatase. Chemistry of Materials2007,19 (12) , 2947-2959. DOI: 10.1021/cm062162l.
  441. Chaoyang Zhang. Computational Investigation on the Desensitizing Mechanism of Graphite in Explosives versus Mechanical Stimuli: Compression and Glide. The Journal of Physical Chemistry B2007,111 (22) , 6208-6213. DOI: 10.1021/jp070918d.
  442. B. Prathab and, Tejraj M. Aminabhavi. Atomistic Simulations to Compute Surface Properties of Poly(N-vinyl-2-pyrrolidone) (PVP) and Blends of PVP/Chitosan. Langmuir2007,23 (10) , 5439-5444. DOI: 10.1021/la063228u.
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  445. Richard H. Gee, Amitesh Maiti, Sorin Bastea, and, Laurence E. Fried. Molecular Dynamics Investigation of Adhesion between TATB Surfaces and Amorphous Fluoropolymers. Macromolecules2007,40 (9) , 3422-3428. DOI: 10.1021/ma0702501.
  446. George Yiapanis, David J. Henry, Evan Evans, and, Irene Yarovsky. Effect of Aging on Interfacial Adhesion between Polyester and Carbon-Based Particles: A Classical Molecular Dynamics Study. The Journal of Physical Chemistry C2007,111 (17) , 6465-6472. DOI: 10.1021/jp068239a.
  447. Zhan-Wei Li, Zhong-Yuan Lu, Zhao-Yan Sun, Ze-Sheng Li, and, Li-Jia An. Calculating the Equation of State Parameters and Predicting the Spinodal Curve of Isotactic Polypropylene/Poly(ethylene-co-octene) Blend by Molecular Dynamics Simulations Combined with Sanchez−Lacombe Lattice Fluid Theory. The Journal of Physical Chemistry B2007,111 (21) , 5934-5940. DOI: 10.1021/jp0707539.
  448. Antti Taskinen, Ville Nieminen, Matti Hotokka, and, Dmitry Yu. Murzin. The Role of Modifier Structure in Heterogeneous Enantioselective Hydrogenation: One-to-One Interactions of 1-Phenyl-1,2-propanedione and Methyl Pyruvate with Modifiers on the Pt(111) Surface. The Journal of Physical Chemistry C2007,111 (13) , 5128-5140. DOI: 10.1021/jp067017+.
  449. Colin D. Wood, Bien Tan, Abbie Trewin, Hongjun Niu, Darren Bradshaw, Matthew J. Rosseinsky, Yaroslav Z. Khimyak, Neil L. Campbell, Ralph Kirk, Ev Stöckel, and, Andrew I. Cooper. Hydrogen Storage in Microporous Hypercrosslinked Organic Polymer Networks. Chemistry of Materials2007,19 (8) , 2034-2048. DOI: 10.1021/cm070356a.
  450. Patrick Bonnaud, Carlos Nieto-Draghi, and, Philippe Ungerer. Anisotropic United Atom Model Including the Electrostatic Interactions of Benzene. The Journal of Physical Chemistry B2007,111 (14) , 3730-3741. DOI: 10.1021/jp067695w.
  451. Qingbin Zheng, Qingzhong Xue, Keyou Yan, Lanzhong Hao, Qun Li, and, Xili Gao. Investigation of Molecular Interactions between SWNT and Polyethylene/Polypropylene/Polystyrene/Polyaniline Molecules. The Journal of Physical Chemistry C2007,111 (12) , 4628-4635. DOI: 10.1021/jp066077c.
  452. Dawn E. Cohen, Jason B. Benedict, Brian Morlan, Daniel T. Chiu, and, Bart Kahr. Dyeing Polymorphs: The MALDI Host 2,5-Dihydroxybenzoic Acid. Crystal Growth & Design2007,7 (3) , 492-495. DOI: 10.1021/cg060887w.
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  454. Giulio Scocchi, Paola Posocco, Maurizio Fermeglia, and, Sabrina Pricl. Polymer−Clay Nanocomposites: A Multiscale Molecular Modeling Approach. The Journal of Physical Chemistry B2007,111 (9) , 2143-2151. DOI: 10.1021/jp067649w.
  455. Pedro E. M. Lopes, Guillaume Lamoureux, Benoît Roux, and, Alexander D. MacKerell, Jr.. Polarizable Empirical Force Field for Aromatic Compounds Based on the Classical Drude Oscillator. The Journal of Physical Chemistry B2007,111 (11) , 2873-2885. DOI: 10.1021/jp0663614.
  456. Yosadara Ruiz-Morales, Xu Wu, and, Oliver C. Mullins. Electronic Absorption Edge of Crude Oils and Asphaltenes Analyzed by Molecular Orbital Calculations with Optical Spectroscopy. Energy & Fuels2007,21 (2) , 944-952. DOI: 10.1021/ef0605605.
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  458. Chunli Li and, Phillip Choi. Molecular Dynamics Study of the Adsorption Behavior of Normal Alkanes on a Relaxed α-Al2O3 (0001) Surface. The Journal of Physical Chemistry C2007,111 (4) , 1747-1753. DOI: 10.1021/jp065534m.
  459. Ling Qiu, Wei-Hua Zhu, Ji-Jun Xiao, Wei Zhu, He-Ming Xiao, Hui Huang, and, Jin-Shan Li. Molecular Dynamics Simulations of trans-1,4,5,8-Tetranitro-1,4,5,8-tetraazadecalin-Based Polymer-Bonded Explosives. The Journal of Physical Chemistry B2007,111 (7) , 1559-1566. DOI: 10.1021/jp065430b.
  460. Yosadara Ruiz-Morales and, Oliver C. Mullins. Polycyclic Aromatic Hydrocarbons of Asphaltenes Analyzed by Molecular Orbital Calculations with Optical Spectroscopy. Energy & Fuels2007,21 (1) , 256-265. DOI: 10.1021/ef060250m.
  461. Matthew D. Gourlay, John Kendrick, and, Frank J. J. Leusen. Rationalization of Racemate Resolution: Predicting Spontaneous Resolution through Crystal Structure Prediction. Crystal Growth & Design2007,7 (1) , 56-63. DOI: 10.1021/cg060364o.
  462. Kideok D. Kwon, Hans Green, Patrik Bjöörn, and, James D. Kubicki. Model Bacterial Extracellular Polysaccharide Adsorption onto Silica and Alumina: Quartz Crystal Microbalance with Dissipation Monitoring of Dextran Adsorption. Environmental Science & Technology2006,40 (24) , 7739-7744. DOI: 10.1021/es061715q.
  463. Samuel A. French, Alexey A. Sokol, and, C. Richard A. Catlow, , Andreas Kornherr, Gerhard E. Nauer, and, Gerhard Zifferer. A Computational Investigation of the Different Intermediates during Organoalkoxysilane Hydrolysis. The Journal of Physical Chemistry B2006,110 (48) , 24311-24317. DOI: 10.1021/jp063503l.
  464. Qing Ji and, Xiaozhen Yang. Detailed Structures and Mechanism of Polymer Solvation. The Journal of Physical Chemistry B2006,110 (45) , 22719-22725. DOI: 10.1021/jp0643101.
  465. Jean-Claude Berthet, Cherdsak Saelee, Taining Liang, Timothy M. Nicholson, and, Geoffrey R. Davies. Simulation of Glassy State Relaxations in Polymers: A Static Analysis of Methyl Group and Methoxy Group Rotation in Poly(vinyl methyl ether). Macromolecules2006,39 (23) , 8186-8192. DOI: 10.1021/ma061442j.
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  467. Piyarat Nimmanpipug, Kohji Tashiro, and, Orapin Rangsiman. Factors Governing the Three-Dimensional Hydrogen-Bond Network Structure of Poly(m-Phenylene Isophthalamide) and a Series of Its Model Compounds (4): Similarity in Local Conformation and Packing Structure between a Complicated Three-Arm Model Compound and the Linear Model Compounds. The Journal of Physical Chemistry B2006,110 (42) , 20858-20864. DOI: 10.1021/jp062058r.
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  475. Xiao-Yan Wang, Roy D. Raharjo, Hyuck J. Lee, Ying Lu, B. D. Freeman, and, I. C. Sanchez. Molecular Simulation and Experimental Study of Substituted Polyacetylenes: Fractional Free Volume, Cavity Size Distributions and Diffusion Coefficients. The Journal of Physical Chemistry B2006,110 (25) , 12666-12672. DOI: 10.1021/jp060234q.
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  492. Tamaki Nakano, Tohru Yade, Yasuyuki Fukuda, Takashi Yamaguchi, and, Shohei Okumura. Free-Radical Polymerization of Dibenzofulvene Leading to a π-Stacked Polymer: Structure and Properties of the Polymer and Proposed Reaction Mechanism. Macromolecules2005,38 (20) , 8140-8148. DOI: 10.1021/ma0513564.
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  504. Jack D. Fox and, Aiyakrishnan Meenakshi. Effects of tert-Butyl Halide Molecular Siting in Crystalline NaX Faujasite on The Infrared Vibrational Spectra. The Journal of Physical Chemistry B2005,109 (20) , 9917-9926. DOI: 10.1021/jp046338n.
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