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 …
Ionic liquids-based extraction: a promising strategy for the advanced nuclear fuel cycle
Energy is one of the world's most challenging issues. 1 The production of low-carbon energy
has considerable global influence on social, economic, and environmental development. 2 …
has considerable global influence on social, economic, and environmental development. 2 …
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 …
Lanthanides and actinides in ionic liquids
K Binnemans - Chemical reviews, 2007 - ACS Publications
Ionic liquids are salts with a low melting point (below 100 C). 1-6 Several types of ionic
liquids are liquid at room temperature (room-temperature ionic liquids or RTILs). The cations …
liquids are liquid at room temperature (room-temperature ionic liquids or RTILs). The cations …
Quantum mechanical continuum solvation models for ionic liquids
The quantum mechanical SMD continuum universal solvation model can be applied to
predict the free energy of solvation of any solute in any solvent following specification of …
predict the free energy of solvation of any solute in any solvent following specification of …
Liquid–liquid extraction of actinides, lanthanides, and fission products by use of ionic liquids: from discovery to understanding
I Billard, A Ouadi, C Gaillard - Analytical and bioanalytical chemistry, 2011 - Springer
Liquid–liquid extraction of actinides, lanthanides, and fission products by use of ionic liquids:
from discovery to understanding | Analytical and Bioanalytical Chemistry Skip to main …
from discovery to understanding | Analytical and Bioanalytical Chemistry Skip to main …
Ab initio ligand-field theory analysis and covalency trends in actinide and lanthanide free ions and octahedral complexes
Actinide chemistry is gaining increased focus in modern research, particularly in the fields of
energy research and molecular magnetism. However, the structure–function and structure …
energy research and molecular magnetism. However, the structure–function and structure …
[BOOK][B] Ionic liquids from theoretical investigations
B Kirchner - 2010 - Springer
Theoretical investigations of ionic liquids are reviewed. Three main cate-gories are
discussed, ie, static quantum chemical calculations (electronic structure methods), traditional …
discussed, ie, static quantum chemical calculations (electronic structure methods), traditional …
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 …
Ionic liquids for lanthanide and actinide chemistry
AV Mudring, S Tang - European Journal of Inorganic Chemistry, 2010 - Wiley Online Library
Ionic liquid chemistry has developed into a tremendously popular field of chemistry in the
last decade. It has been realized that ionic liquids show features that cannot be realized in …
last decade. It has been realized that ionic liquids show features that cannot be realized in …