相关论文: Ionic force field optimization based on single-ion…
A first-principles approach for calculating ion separation in solution through two-dimensional (2D) membranes is proposed and applied. Ionic energy profiles across the membrane are obtained first, where solvation effects are simulated…
Fundamental studies of the effect of specific ions on hydrophobic interactions are driven by the need to understand phenomena such as hydrophobically driven self-assembly or protein folding. Using beta-peptide-inspired nano-rods, we…
Different formulations of interfacial force have been adopted in phase-field-based lattice Boltzmann method for two-phase flows. Although they are identical mathematically, their numerical performances may be different due to truncation…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…
An accurate force calculation with the Poisson-Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here, we present a calculation of the electric field on the solute-solvent interface that is exact…
As a continuation of our previous work ({\it Phys. Rev. A68, 012504 (2003)}) an accurate study of the lowest $1\si_g$ and the low-lying excited $1\si_u$, $2\si_g$, $1\pi_{u,g}$, $1\de_{g,u}$ electronic states of the molecular ion $H_2^+$ is…
Exact characterization of phase transitions requires sufficient configurational sampling, necessitating efficient and accurate potential energy surfaces. Molecular force fields with computational efficiency and physical interpretability are…
Ionic liquids, salts in the liquid state under ambient conditions, are of great interest as precision lubricants. Ionic liquids form layered structures at surfaces, yet it is not clear how this nano-structure relates to their lubrication…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
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…
The effect of a magnetic field on the characteristics of capacitively coupled radio frequency discharges is investigated and found to be substantial. A one-dimensional particle-in-cell simulation shows that geometrically symmetric…
Nucleic acids are negatively charged macromolecules and their structure properties are strongly coupled to metal ions in solutions. In this paper, the salt effects on the flexibility of single stranded (ss) nucleic acid chain ranging from…
Ions in channels have been imagined as hard balls in a macroscopic mechanical model, for a very long time. Hard balls interact by collisions in such models, randomly knocking each other on and off `binding' sites in thermal motion. But ions…
A charged particle in a magnetic field possesses discrete energy levels associated with particle rotation around the field lines. A bound complex of particles with a nonzero net charge possesses an analogous levels associated with its…
Functoinal polymers can be used as electrolyte and binder materials in solid-state batteries. This often requires performance targets in terms of both transport and mechanical properties. In this work, a model ionic conductive polymer…
We give an explicit formula for the membrane potential of cells in terms of the intracellular and extracellular ionic concentrations, and derive equations for the ionic currents that flow through channels, exchangers and electrogenic pumps…
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the…
Using non-equilibrium molecular dynamics simulations, it has been recently demonstrated that water molecules align in response to an imposed temperature gradient, resulting in an effective electric field. Here, we investigate how thermally…
Dislocation dynamic is a typically gradient flow problem, and most of work solves it just as ODE, which means that the interacting energy of dislocations is ignored. We take the interaction energy into account and use it to introduce new…
We calculate the effective force between two oppositely charged and similarly charged ions fixed in water as a function of separation distance R. At short separations, R less than 1 nm, the effective force is vastly different from the…