相关论文: Soft core thermodynamics from self-consistent hard…
Combining renormalization group theoretical ideas with the integral equation approach to fluid structure and thermodynamics, the Hierarchical Reference Theory is known to be successful even in the vicinity of the critical point and for…
Monte Carlo simulations have been performed to determine the excess energy and the equation of state of fcc solids with Sutherland potentials for wide ranges of temperatures, densities and effective potential ranges. The same quantities…
We report an ab initio study of structural and dynamic properties of liquid copper as a function of temperature. In particular, we have evaluated the temperature dependence of the self-diffusion coefficient from the velocity autocorrelation…
We study fluid structure and water-like anomalies of a system constituted by dimeric particles interacting via a purely repulsive core-softened potential by means of integral equation theories. In our model, dimers interact through a…
We present a shear-transformation-zone (STZ) theoretical analysis of molecular-dynamics simulations of a rapidly sheared metallic glass. These simulations are especially revealing because, although they are limited to high strain rates,…
The hard-disk model plays a role of touchstone for testing and developing the transport theory. By large scale molecular dynamics simulations of this model, three important autocorrelation functions, and as a result the corresponding…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
Structural and thermodynamic properties of multicomponent hard-sphere fluids at odd dimensions have recently been derived in the framework of the rational function approximation (RFA) [Rohrmann and Santos, Phys. Rev. E \textbf{83}, 011201…
Hydrodynamic interactions play an important role in many areas of soft matter science. In simulations with implicit solvent, various techniques such as Brownian or Stokesian dynamics explicitly include hydrodynamic interactions a posteriori…
Comparing hydrodynamic simulations to heavy-ion data inevitably requires the conversion of the fluid to particles. This conversion, typically done in the Cooper-Frye formalism, is ambiguous for viscous fluids. We compute self-consistent…
The quantum path integral/classical liquid-state theory of Chandler and co-workers, created to describe an excess electron in solvent, is re-examined for the hydrated electron. The portion that models electron-water density correlations is…
We present the results of molecular dynamics computer simulations of a binary Lennard-Jones liquid confined between two parallel rough walls. These walls are realized by frozen amorphous configurations of the same liquid and therefore the…
The principle of dynamic equivalence between soft-sphere and hard-sphere fluids [Phys. Rev. E \textbf{68}, 011405 (2003)] is employed to describe the interplay of the effects of varying the density n, the temperature T, and the softness…
Within mean field Gross-Pitaevskii framework, ultra cold atomic condensates with long range interaction is predicted to have a supersolid like ground state beyond a critical interaction strength. Such mean field supersolid like ground state…
The molecular density functional theory of fluids provides an exact theory for computing solvation free energies in implicit solvents. One of the reasons it has not received nearly as much attention as quantum density functional theory for…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
We show that the existence of the water-like anomalies in kinetic coefficients in the core-softened systems depends on the trajectory in $\rho-T$ plane along which the kinetic coefficients are calculated. In particular, it is shown that the…
The dynamic behavior of a hard-sphere colloidal suspension was studied by X-ray Photon Correlation Spectroscopy and Small Angle X-ray Scattering over a wide range of particle volume fractions. The short-time mobility of the particles was…
We apply second order Andersen-Weeks-Chandler perturbation theory to the one-component sticky-hard-spheres fluid. We compare the results with the mean spherical approximation, the Percus-Yevick approximation, two generalized Percus-Yevick…
We construct, for the first time, a Bemfica-Disconzi-Noronha-Kovtun (BDNK) theory for linear stochastic fluctuations, which is proved to be mathematically consistent, causal, and covariantly stable. The Martin-Siggia-Rose action is shown to…