Related papers: New method to estimate stability of chelate comple…
We study the relaxation dynamics of photoexcited Fe-II complexes dissolved in water and identify the relaxation pathway which the molecular complex follows in presence of a hydration shell of bound water at the interface between the complex…
We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach relies on an extension of the alloy cluster expansion to…
Mg2+ effect on the thermal stability of the double-stranded polynucleotide polyIpolyC (IC) under conditions close to physiological ones (0.1M Na+, pH7) was studied by the differential UV spectroscopy. The initial increase of the ion…
Complexation in symmetric solutions of oppositely charged polyelectrolytes is studied theoretically. We include polyion crosslinking due to formation of thermoreversible ionic pairs. The electrostatic free energy is calculated within the…
We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition. The mode-coupling theory (MCT) originally formulated to study the slow relaxation in simple…
Life on Earth depends upon the dissolution of ionic salts in water, particularly NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they…
A key challenge in multiphase flow through porous media is to understand and predict the conditions under which trapped fluid clusters become mobilized. Here, we investigate the stability of such clusters in two-phase flow and present a…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
Recently, meshless methods have become popular in numerically solving partial differential equations and have been employed to solve equations governing fluid flows, heat transfer, and species transport. In the present study, a numerical…
Solvation of ions is ubiquitous on our planet. Solvated ions have a profound effect on the behavior of ionic solutions, which is crucial in nature and technology. Experimentally, ions have been classified into "structure makers" or…
The structure, thermodynamics and slow activated dynamics of the equilibrated metastable regime of glass-forming fluids remains a poorly understood problem of high theoretical and experimental interest. We apply a highly accurate…
Arguably the most ubiquitous construction material in modern civilization, concrete is enabling the development of megacities around the globe together with increasing living standards in developing nations. However, it can be argued that…
A semi-implicit two-phase double-point Material Point Method (MPM) formulation, based on the incremental fractional-step method to model large deformation geotechnical problems has been derived. The semi-implicit formulation has two…
The calculation of the MP2 correlation energy for extended systems can be viewed as a multi-dimensional integral in the thermodynamic limit, and the standard method for evaluating the MP2 energy can be viewed as a trapezoidal quadrature…
We demonstrate a general non--Derjaguin-Landau-Verwey-Overbeek method to stabilize colloids in liquids. By this method, colloidal particles that initially form unstable suspension and sediment from the liquid are stabilized by the addition…
Molecular dynamics in pure water and aqueous salt solutions remain incompletely understood, partly due to the apparent contradictions between results from different spectroscopic techniques. In this work, we demonstrate, by detailed…
Thermochemistry of gas-phase ion-water clusters together with estimates of the hydration free energy of the clusters and the water ligands are used to calculate the hydration free energy of the ion. Often the hydration calculations use a…
Dehydration of water from surface Mg2+ is most likely the rate-limiting step in the dolomite growth at low temperature. Here, we investigate the role of polysaccharide in this step using classical molecular dynamics (MD) calculations. Free…
A novel optimization procedure for the generation of stability polynomials of stabilized explicit Runge-Kutta methods is devised. Intended for semidiscretizations of hyperbolic partial differential equations, the herein developed approach…
Ions interacting with hydrated RNA play a central role in defining its secondary and tertiary structure. While spatial arrangements of ions, water molecules, and phosphate groups have been inferred from X-ray studies, the role of…