相关论文: Interfacial ion solvation: Obtaining the thermodyn…
Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a molecular interaction…
In conventional fluid mechanics, the chemical composition and thermodynamic state of a fluid-solid interface are not considered when establishing velocity-field boundary conditions. As a consequence, fluid simulations are usually not able…
The manner in which electrolyte solutions respond to electric fields is crucial to understanding the behavior of these systems both at, and away from, equilibrium. The present formulation of linear response theory for such systems is…
Contrary to field theoretical calculations in the thermodynamic limit where the volume is assumed to be infinitely large, the heavy-ion collisions always carry the effects of finite size. A sufficiently small system size is expected to…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
Predictive synthesis of aqueous organic solutions with desired liquid-solid phase equilibria could drive progress in industrial chemistry, cryopreservation, and beyond, but is limited by the predictive power of current solution…
A new theoretical approach for the calculation of optical properties of complex solutions is proposed. It is based on a dielectric matrix with included small metallic inclusions (less than 3 nm) of spherical shape. We take into account the…
Although continuum theories have been proven quite robust to describe confined fluid flow at molecular length scales, molecular dynamics (MD) simulations reveal mechanistic insights into the interfacial dissipation processes. Most MD…
Manipulation of the charge of the dielectric interface between two bulk liquids not only enables the adjustment of the interfacial tension but also controls the storage capacity of ions in the ionic double layers adjacent to each side of…
We review and discuss recent advances in the simulation of bulk critical phenomena in model fluids. In particular we emphasise the extensions to finite-size scaling theory needed to cope with the lack of symmetry between coexisting fluid…
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) enhanced sampling focused on a single Li+ ion, (ii)…
Studies on finite-size plasma have attracted a lot of attention lately. They can form by ionizing liquid droplets by lasers. The dynamical behavior of such plasma droplets is, therefore, a topic of significant interest. In particular,…
Recent simulation studies of the surface tension, and other properties of thin free-standing films, have revealed unexpected finite size effects in which the variance of the properties vary monotonically with the in-plane width of the…
The vapor-liquid critical behavior of intrinsically asymmetric fluids is studied in finite systems of linear dimensions, $L$, focusing on periodic boundary conditions, as appropriate for simulations. The recently propounded ``complete''…
Molecular dynamics simulations of aqueous electrolytes generally rely on empirical force fields, combining dispersion interactions - described by a truncated Lennard-Jones (LJ) potential - and electrostatic interactions - described by a…
Inhomogeneity of ion correlation widely exists in many physicochemical, soft matter, and biological systems. Here, we apply the modified Gaussian renormalized fluctuation theory to study the classic example of the vapor-liquid interface of…
Over the past few decades the experimental literature has consistently reported observations of attraction between like-charged colloidal particles and macromolecules in solution. Examples include nucleic acids and colloidal particles in…
A statistical thermodynamic development is given of a new implicit solvent model that avoids the traditional system size limitations of computer simulation of macromolecular solutions with periodic boundary conditions. This implicit solvent…
The influence of periodic boundary conditions (implicit finite-size effects) on the anisotropy of pair correlations in computer simulations is studied for a dense classical fluid of pair-wise interacting krypton atoms near the triple point.…
We explore semi-dilute and concentrated oligomers and polymers in a broad range of polymerization indices N ranging from 1 to a 100 and in a range of monomer number densities $\phi$ from 0.1 to 0.8 via molecular dynamics simulations and…