Microstructural and dynamical heterogeneities in ionic liquids
Ionic liquids (ILs) are a special category of molten salts solely composed of ions with varied
molecular symmetry and charge delocalization. The versatility in combining varied cation …
molecular symmetry and charge delocalization. The versatility in combining varied cation …
Molecular dynamics simulations of ionic liquids and electrolytes using polarizable force fields
Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …
molecular simulations to provide fundamental insight into structural and transport properties …
Insights into ionic liquids: From Z-bonds to quasi-liquids
Ionic liquids (ILs) hold great promise in the fields of green chemistry, environmental science,
and sustainable technology due to their unique properties, such as a tailorable structure, the …
and sustainable technology due to their unique properties, such as a tailorable structure, the …
Polarizable force field development and molecular dynamics simulations of ionic liquids
O Borodin - The Journal of Physical Chemistry B, 2009 - ACS Publications
A many-body polarizable force field has been developed and validated for ionic liquids (ILs)
containing 1-methyl-3-alkylimidazolium, 1-alkyl-2-methyl-3-alkylimidazolium, N-methyl-N …
containing 1-methyl-3-alkylimidazolium, 1-alkyl-2-methyl-3-alkylimidazolium, N-methyl-N …
Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations
Carbon dioxide is a well-known greenhouse gas that cause global warming. CO 2 capture
and sequestration strategy is known promising strategy to reduce the level of CO 2 in the …
and sequestration strategy is known promising strategy to reduce the level of CO 2 in the …
Polarizability versus mobility: atomistic force field for ionic liquids
V Chaban - Physical Chemistry Chemical Physics, 2011 - pubs.rsc.org
Based on classical molecular dynamics simulations, we discuss the impact of Coulombic
interactions on a comprehensive set of properties of room temperature ionic liquids (RTILs) …
interactions on a comprehensive set of properties of room temperature ionic liquids (RTILs) …
Improved classical united-atom force field for imidazolium-based ionic liquids: tetrafluoroborate, hexafluorophosphate, methylsulfate, trifluoromethylsulfonate, acetate …
A cost-effective, classical united-atom (UA) force field for ionic liquids (ILs) was proposed,
which can be used in simulations of ILs composed by 1-alkyl-3-methyl-imidazolium cations …
which can be used in simulations of ILs composed by 1-alkyl-3-methyl-imidazolium cations …
Influence of polarization on structural, thermodynamic, and dynamic properties of ionic liquids obtained from molecular dynamics simulations
Utilizing the transferable, quantum-chemistry-based, Atomistic Polarizable Potential for
Liquids, Electrolytes, & Polymers (APPLE&P) force field, we have systematically investigated …
Liquids, Electrolytes, & Polymers (APPLE&P) force field, we have systematically investigated …
Understanding the Effective Capture of H2S/CO2 from Natural Gas Using Ionic Liquid@MOF Composites
Ionic liquids (ILs)/metal–organic framework (MOF) composites with unprecedented (CO2
and H2S)/CH4 selectivity are promising in producing high-quality natural gas for energy …
and H2S)/CH4 selectivity are promising in producing high-quality natural gas for energy …
Effects of cationic structure on cellulose dissolution in ionic liquids: a molecular dynamics study
In recent years, great progress has been made in the dissolution of cellulose with ionic
liquids (ILs). However, the mechanism of cellulose dissolution, especially the role the IL …
liquids (ILs). However, the mechanism of cellulose dissolution, especially the role the IL …