Polarization refers to the redistribution of a particle's electron density due to an electric field.
In terms of molecular interactions, polarization leads to nonadditivity, since a molecule …

In recent years atomistic simulations have become increasingly important in providing
molecular insight to complement experiments. Even for the seemingly simple case of ion …

A portable Raman device with a 532 nm excitation laser and a portable infrared
spectrometer with ATR (Attenuated Total Reflection) mode were used to analyse the spectral …

The performance of existing force-field models for the calcium carbonate-water system has
been critically assessed with particular reference to the thermodynamic consequences. It is …

Recently, application of silica nanoparticles (SNP) for enhancing oil recovery during water
flooding has been much attended. However, understanding how rock and nanoparticles …

New insights into the understanding of calcite–water interface structure are obtained through
direct comparisons of multiple classical molecular dynamics (MD) simulations with high …

Many sets of forcefield parameters for calcium carbonate (CaCO3) and CaCO3–water
interactions have been developed for thermodynamic calculations, but growing interest in …

The future development of cementitious materials with nanoparticles or nanoscale fibers
requires the ability to understand and to improve the interfacial bonding in order to develop …

Atomistic simulation methods have been used to model the interaction of water with the
{101̄4} calcite surface and the energetics for the removal of carbonate groups in the …

Potential-based molecular dynamics simulations of aqueous uranyl carbonate species
(MxUO2 (CO3) y2+ 2x− 2y with M= Mg, Ca, or Sr) were carried out to gain molecular-level …