Related papers: Ion specific effects on phase transitions in prote…
Molecular dynamics simulations of ionic solutions depend sensitively on the force fields employed for the ions. To resolve the fine differences between ions of the same valence and roughly similar size and in particular to correctly…
Many-body interactions can play a relevant role in water properties. Here we study by Monte Carlo simulations a coarse-grained model for bulk water that includes many-body interactions associated to water cooperativity. The model is…
In this work, we use large-scale molecular dynamics simulations coupled to free energy calculations to identify for the first time a limit of stability (spinodal) and a change in the nucleation mechanism in aqueous NaCl solutions. This is a…
A previously developed field-theoretic model [R.D. Coalson et al., J. Chem. Phys. 102, 4584 (1995)] that treats core collisions and Coulomb interactions on the same footing is investigated in order to understand ion size effects on the…
In order to inquire the microscopic origin of observed multiple time scales in solvation dynamics we carry out several computer experiments. We perform atomistic molecular dynamics simulations on three protein-water systems namely,…
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of…
Water's unique anomalies are vital in various applications and biological processes, yet the molecular mechanisms behind these anomalies remain debated, particularly in the metastable liquid phase under supercooling and stretching…
We study the gas-liquid phase diagram and the crossover behavior of a simple model of ionic fluid: an equimolar binary mixture of equisized hard spheres interacting through screened Coulomb potentials which are repulsive between particles…
We demonstrate with computer simulations that anomalous electrokinetic effects, such as ion specificity and non-zero zeta potentials for uncharged surfaces, are generic features of electro-osmotic flow in hydrophobic channels. This behavior…
We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two…
We use the Nambu--Jona-Lasinio model to study the effects of the isospin chemical potential on the QCD phase diagram at nonzero temperature and baryon chemical potential. We find that the phase diagram is qualitatively altered by a small…
The properties of water can have a strong dependence on the confinement. Here, we consider a water monolayer nanoconfined between hydrophobic parallel walls under conditions that prevent its crystallization. We investigate, by simulations…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
The association and dissociation of ion pairs in water are fundamental to physical chemistry, yet their reaction coordinates are complex, involving not only interionic distance but also solvent-mediated hydration structures. These processes…
Platinum-water interfaces underpin many electrochemical energy conversion processes. However, despite decades of research, the real-space liquid structure of these interfaces remains elusive. Using three-dimensional atomic force microscopy…
Using computer simulations and a thermodynamically self consistent integral equation we investigate the phase behaviour and thermodynamic anomalies of a fluid composed of spherical particles interacting via a two-scale ramp potential (a…
In heavy ion collision experiments as well as in neutron stars, both baryon and isospin chemical potentials are different from zero. In particular, the regime of small isospin chemical potential is phenomenologically important. Using a…
We study the dynamics of hydration water/protein association in folded proteins, using lysozyme and myoglobin as examples. Extensive molecular dynamics simulations are performed to identify underlying mechanisms of the dynamical transition…
The phase diagram of lattice hard core bosons with nearest-neighbor interactions allowed to vary independently, from repulsive to attractive, along different crystallographic directions, is studied by Quantum Monte Carlo simulations. We…
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…