Refined potential model for atomistic simulations of ionic liquid [bmim][PF6].
about
Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field.Can the tricyanomethanide anion improve CO2 absorption by acetate-based ionic liquids?Rotational dynamics of benzene and water in an ionic liquid explored via molecular dynamics simulations and NMR T1 measurements.Parameterization and optimization of the menthol force field for molecular dynamics simulationsSpotlight on ionic liquids.Surface tension of ionic liquids and ionic liquid solutions.Force fields for studying the structure and dynamics of ionic liquids: a critical review of recent developments.On the nature of interactions between ionic liquids and small amino-acid-based biomolecules.Resolving dispersion and induction components for polarisable molecular simulations of ionic liquids.Understanding the hydrogen bonds in ionic liquids and their roles in properties and reactions.Recent developments in the study of ionic liquid interfaces using X-ray photoelectron spectroscopy and potential future directions.Structural and aggregate analyses of (Li salt + glyme) mixtures: the complex nature of solvate ionic liquids.Combining EXAFS spectroscopy and molecular dynamics simulations to understand the structural and dynamic properties of an imidazolium iodide ionic liquid.A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids.A molecular dynamics study of viscosity in ionic liquids directed by quantitative structure-property relationships.From molten salts to room temperature ionic liquids: simulation studies on chloroaluminate systems.Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics.Performance of dispersion-corrected density functional theory for the interactions in ionic liquids.A correlation-based predictor for pair-association in ionic liquids.Refining classical force fields for ionic liquids: theory and application to [MMIM][Cl].Molecular dynamics simulation of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient.Parametrization scheme with accuracy and transferability for tight-binding electronic structure calculations with extended Hückel approximation and molecular dynamics simulations.Ordering layers of [bmim][PF6] ionic liquid on graphite surfaces: molecular dynamics simulation.Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study.Influence of molecular weight on ion-transport properties of polymeric ionic liquids.Charge Transport and Phase Behavior of Imidazolium-Based Ionic Liquid Crystals from Fully Atomistic Simulations.Molecular dynamics simulation of geminal dicationic ionic liquids [Cn(mim)2][NTf2]2 - structural and dynamical properties.Exfoliation of graphene and fluorographene in molecular and ionic liquids.Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theory.Studies of structural, dynamical, and interfacial properties of 1-alkyl-3-methylimidazolium iodide ionic liquids by molecular dynamics simulation.Charge Spreading in Deep Eutectic Solvents.Structure and mechanisms underlying ion transport in ternary polymer electrolytes containing ionic liquids.Polycyclic aromatic hydrocarbons as model solutes for carbon nanomaterials in ionic liquids.Depolarization of water in protic ionic liquids.Effects of polarizability on the structural and thermodynamics properties of [Cnmim][Gly] ionic liquids (n = 1-4) using EEM/MM molecular dynamic simulations.The electronegativity equalization method fused with molecular mechanics: a fluctuating charge and flexible body potential function for [Emim][Gly] ionic liquids.A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide.What makes ionic fluids characteristically ionic? A corresponding-states analysis of the surface tension of an ionic model fluid with variable dispersion interactions.Role of Dynamic Heterogeneities in Ionic Liquids: Insights from All-Atom and Coarse-Grained Molecular Dynamics Simulation Studies.On the structural stability of ionic liquid-IRMOF composites: a computational study.
P2860
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P2860
Refined potential model for atomistic simulations of ionic liquid [bmim][PF6].
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh-hant
name
Refined potential model for atomistic simulations of ionic liquid [bmim][PF6].
@en
Refined potential model for atomistic simulations of ionic liquid [bmim][PF6].
@nl
type
label
Refined potential model for atomistic simulations of ionic liquid [bmim][PF6].
@en
Refined potential model for atomistic simulations of ionic liquid [bmim][PF6].
@nl
prefLabel
Refined potential model for atomistic simulations of ionic liquid [bmim][PF6].
@en
Refined potential model for atomistic simulations of ionic liquid [bmim][PF6].
@nl
P2860
P356
P1476
Refined potential model for atomistic simulations of ionic liquid [bmim][PF6]
@en
P2093
Bhargava BL
P2860
P304
P356
10.1063/1.2772268
P407
P577
2007-09-01T00:00:00Z