相关论文: Interfacial ion solvation: Obtaining the thermodyn…

Recent developments in molecular theories and simulation of ions and polar molecules in water are reviewed. The hydration of imidazole and imidazolium solutes is used to exemplify the theoretical issues. The treatment of long-ranged…

The Poisson-Boltzmann mean-field description of ionic solutions has been successfully used in predicting charge distributions and interactions between charged macromolecules. While the electrostatic model of charged fluids, on which the…

Current experimental and theoretical studies on the effect of intermolecular interactions on molecular conduction appear to be in conflict with each other. In particular, some experimental results, e.g., the observation of 2-dimensional…

The static and the dynamic properties of a size-polydisperse model ionic liquid is studied using molecular dynamics simulations. Here, size of the anions is derived from a Gaussian distribution while keeping cation size fixed, resulting in…

The structure of polar liquids and electrolytic solutions, such as water and aqueous electrolytes, at interfaces underlies numerous phenomena in physics, chemistry, biology, and engineering. In this work, we develop a continuum theory that…

We present the first analytic study of finite-size effects on critical diffusion above and below T_c of three-dimensional Ising-like systems whose order parameter is coupled to a conserved density. We also calculate the finite-size…

Macromolecules, when immersed in a polar solvent like water, become charged by a fixed surface charge density which is compensated by ``counter-ions'' moving out of the surface. Such classical particle systems exhibit poor screening…

Nonequilibrium interfacial thermodynamics is formulated in the presence of surface reactions for the study of diffusiophoresis in isothermal systems. As a consequence of microreversibility and Onsager-Casimir reciprocal relations,…

We analyze thermodynamic models for fluid systems in equilibrium based on a virial expansion of the internal energy in terms of the volume density. We prove that the models, formulated for finite-size systems with $N$ particles, are exactly…

The Ewald3D sum with the tinfoil boundary condition (e3dtf) evaluates the electrostatic energy of a finite unit cell inside an infinitely periodic supercell. Although it has been used as a {\it de facto} standard treatment of electrostatics…

Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…

We address the question of weak versus strong universality scenarios for the random-bond Ising model in two dimensions. A finite-size scaling theory is proposed, which explicitly incorporates $\ln L$ corrections ($L$ is the linear finite…

In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that…

We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…

Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…

Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…

Finite-size (FS) effects are a major source of error in many-body (MB) electronic structure calculations of extended systems. A method is presented to correct for such errors. We show that MB FS effects can be effectively included in a…

In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…

We consider an electron in a localized potential submitted to a weak external, timedependent field. In the linear response regime, the response function can be computed using Kubo's formula. In this paper, we consider the numerical…

We numerically study the finite-size droplet condensation-evaporation transition in two dimensions. We consider and compare two orthogonal approaches, namely at fixed temperature and at fixed density, making use of parallel multicanonical…