Temperature and Concentration Effects on Li⁺-Ion Hydration. A Molecular Dynamics Simulation Study

Abstract

Molecular dynamics simulations of aqueous LiCl solution have been carried out over wide concentration (from 0.1 to 11.4 mol/kg) and temperature (from -30 to 110 °C) ranges. Three different interaction potentials are investigated: the recent Li + -water effective pair potential, derived from ab initio molecular dynamics simulations [

Lithium speciation in aqueous fluids at high P and T studied by ab initio molecular dynamics and consequences for Li-isotope fractionation between minerals and fluids

“…However, we can compare the mean diffusion coefficient obtained at T=1000 K with low temperature data from NMR experiments and classical MD simulations on 1.7 m LiCl aqueous solutions (Egorov et al, 2003). Our predicted value is about one order of magnitude smaller than the extrapolation of the experimental curve assuming…”

“…Classical molecular dynamics (MD) using force fields that subsume the electronic effects in a simplified way into analytical functions are often used to study aqueous solutions close to ambient conditions (Egorov et al, 2003), but their predictive power towards complex formation and towards high pressures is expected to be rather limited.…”

Study of Molecular Behavior in a Water Nanocluster: Size and Temperature Effect

“…Because of the complexity of the problems, there is still no well-established theory to deal with them, and computer simulation, such as the molecular dynamics (MD) method, seems to be an efficient approach. Some recent research efforts have focused upon the use of the MD method, [10][11][12][13][14][15] where different water models were invoked to study the temperature and size dependence of various properties of water. For example, rigid water models (e.g., SPC/E, TIP3P, or TIP4P) were used to explore the temperature and size effects on the structural, [10][11][12] dynamical, [11][12][13] or dielectric 14 properties of water.…”

“…Some recent research efforts have focused upon the use of the MD method, [10][11][12][13][14][15] where different water models were invoked to study the temperature and size dependence of various properties of water. For example, rigid water models (e.g., SPC/E, TIP3P, or TIP4P) were used to explore the temperature and size effects on the structural, [10][11][12] dynamical, [11][12][13] or dielectric 14 properties of water. Levitt et al 15 employed a flexible three-centered (F3C) water model for the investigation of structural and dynamical properties of water and obtained results which were well in agreement with experimental observations for different temperature and system sizes.…”

Spontaneous Formation of KCl Aggregates in Biomolecular Simulations: A Force Field Issue?

“…A large ensemble of MD studies of aqueous ionic solutions using various parameter sets and particle mesh Ewald (PME) summation methods for the treatment of long-range electrostatic interactions have been published, including simulations of LiF, 27 LiCl, [33][34][35] NaCl, 7,[36][37][38][39][40][41][42][43][44][45] KCl, 15,40,45,46 RbCl, 35,45 CsCl, 45 NaBr, KBr, RbBr, CsBr, 45 and CsI. 35 Polarizable force-fields have also been used in other force-fields.…”