In Silico Prediction of Molecular Volumes, Heat Capacities, and Temperature-Dependent Densities of Ionic Liquids

TY - JOUR

T1 - In Silico Prediction of Molecular Volumes, Heat Capacities, and Temperature-Dependent Densities of Ionic Liquids

AU - Preiss, Ulrich P. R. M.

AU - Slattery, John M.

AU - Krossing, Ingo

PY - 2009/2/18

Y1 - 2009/2/18

N2 - We present a fast and reliable general estimation of the heat capacity, C-p, and temperature-dependent density, rho, of ionic liquids, based on a new in silico method to calculate the molecular volume, V-m. The knowledge of Vm allows the prediction of many physical properties of hitherto unknown ionic liquids as. well as the prediction of lattice energies and entropies of salts.

AB - We present a fast and reliable general estimation of the heat capacity, C-p, and temperature-dependent density, rho, of ionic liquids, based on a new in silico method to calculate the molecular volume, V-m. The knowledge of Vm allows the prediction of many physical properties of hitherto unknown ionic liquids as. well as the prediction of lattice energies and entropies of salts.

KW - ELECTRONIC-STRUCTURE CALCULATIONS

KW - GAUSSIAN-BASIS SETS

KW - THERMODYNAMIC PROPERTIES

KW - PHYSICAL-PROPERTIES

KW - MELTING-POINTS

KW - SEMIEMPIRICAL METHODS

KW - BINARY-MIXTURES

KW - PRESSURE-DEPENDENCE

KW - CRYSTAL DENSITIES

KW - CONDENSED STATE

UR - http://www.scopus.com/inward/record.url?scp=61849135600&partnerID=8YFLogxK

U2 - 10.1021/ie801268a

DO - 10.1021/ie801268a

M3 - Article

SN - 0019-8692

VL - 48

SP - 2290

EP - 2296

JO - Industrial Relations

JF - Industrial Relations

IS - 4

ER -