Journal Article10.1021/JP048369O
A refined force field for molecular simulation of imidazolium-based ionic liquids
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TL;DR: In this article, an all-atom force field for a class of room temperature ionic liquids of the 1-alkyl-3-methylimidazolium cation family was developed.
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Abstract: An all-atom force field for a class of the room temperature ionic liquids of the 1-alkyl-3-methylimidazolium cation family was developed. The model is based on the AMBER force field with modifications on several parameters. The refinements include three aspects. (1) The force coefficients of the bond and angle parameters were adjusted to fit the vibrational frequency data, from both experiment and ab initio calculations. (2) The parameters for two types of torsions, which are absent in the original AMBER, were obtained by fitting the torsion energy profiles depending on dihedral angles. (3) The results of the minimum interaction energies and geometries for several ion pairs, calculated from ab initio and the force field, respectively, are compared. Then, the van der Waals (VDW) diameter of a type of hydrogen atom (H5) is adjusted. To validate the force field, we performed molecular dynamics (MD) simulations for five RTILs. The predicted densities are in better agreement than those reported from other simu...
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Citations
Microstructures of the Sulfonic Acid-Functionalized Ionic Liquid/Sulfuric Acid and Their Interactions: A Perspective from the Isobutane Alkylation
TL;DR: The all-atom force field for concentrated sulfuric acid (98.30 wt %) was developed in this work based on ab initio calculations and observed the new strong interaction site between the sulfonic acid group of SFIL and an H2SO4 molecule through a strong hydrogen-bonding interaction was observed, which was beneficial to the catalytic activity and stability of the sulfuric Acid.
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Transport Properties of Ionic Liquid and Sodium Salt Mixtures for Sodium-Ion Battery Electrolytes from Molecular Dynamics Simulation with a Self-Consistent Atomic Charge Determination.
Lukman Hakim,Yoshiki Ishii,Yoshiki Ishii,Kazuhiko Matsumoto,Rika Hagiwara,Koji Ohara,Yasuhiro Umebayashi,Nobuyuki Matubayasi,Nobuyuki Matubayasi +8 more
TL;DR: A self-consistent atomic charge determination using the combination of classical molecular dynamics simulation and density functional theory (DFT) calculation is employed to investigate the transport properties of three mixtures of ILs with sodium salt relevant to the electrolyte for a sodium-ion battery.
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Strontium nitrate extraction to ionic liquids by a crown ether: a molecular dynamics study of aqueous interfaces with C4mim+- vs C8mim+-based ionic liquids.
Alain Chaumont,Georges Wipff +1 more
TL;DR: Simulating by molecular dynamics (MD) strontium complexes in neat ionic liquids and at their interfaces with water allow us to better understand specific features of liquid-liquid extraction to ILs.
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DFT modeling of reactivity in an ionic liquid: How many ion pairs?
Fabienne Bessac,Feliu Maseras +1 more
TL;DR: A simple model is formulated to explain the effect of the solvent in this particular process, and a procedure to study theoretically the reactivity in an ionic liquid is proposed.
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Solvation of “big” spherical solutes in room temperature ionic liquids and at their aqueous interface: A molecular dynamics simulation study
Alain Chaumont,Georges Wipff +1 more
TL;DR: In this article, a molecular dynamics study of the solvation of spherical solutes Sq of ca. 5-A radius in ionic liquids (ILs) based on the PF6− anion and the 1-butyl-3-methylimidazolium cation (BMI+) or 1-octyl- 3methyloridazilium alkyl chains to solvate the less charged or neutral solutes is presented.
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References
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TL;DR: In this article, the parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described, and the parameters for both torsional and non-bonded energy properties have been derived, while the bond stretching and angle bending parameters have been adopted mostly from the AMBER force field.
14.2K
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
Wendy D. Cornell,Piotr Cieplak,Piotr Cieplak,Christopher I. Bayly,Christopher I. Bayly,Ian R. Gould,Ian R. Gould,Kenneth M. Merz,Kenneth M. Merz,David M. Ferguson,David M. Ferguson,David C. Spellmeyer,David C. Spellmeyer,Thomas R. Fox,James W. Caldwell,Peter A. Kollman +15 more
TL;DR: Weiner et al. as mentioned in this paper derived a new molecular mechanical force field for simulating the structures, conformational energies, and interaction energies of proteins, nucleic acids, and many related organic molecules in condensed phases.
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
TL;DR: In this paper, the authors present an approach to generate electrostatic potential (ESP) derived charges for molecules, which optimally reproduce the intermolecular interaction properties of molecules with a simple two-body additive potential, provided that a suitably accurate level of quantum mechanical calculation is used to derive the ESP around the molecule.
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