Related papers: Morphometric approach to many-body correlations in…
The hard sphere crystal-liquid interfacial free energy, ($\gamma_{\rm cl}$), is determined from molecular dynamics simulations using a novel thermodynamic integration (TI) scheme. The advantage of this TI scheme compared to previous methods…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
We apply microcanonical ensemble considerations to suggest that, whenever it may thermalize, a general disorder-free many-body Hamiltonian of a typical atomic system has solid-like eigenstates at low energies and fluid-type (and gaseous,…
Hard sphere systems are often used to model simple fluids. The configuration spaces of hard spheres in a three-dimensional torus modulo various symmetry groups are comparatively simple, and could provide valuable information about the…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
A high level polarizable force field is used to study the temperature dependence of hydrophobic hydration of small-sized molecules from computer simulations. Molecular dynamics (MD) simulations of liquid water at various temperatures form…
We present a direct calculation by molecular-dynamics computer simulation of the crystal/melt interfacial free energy, $\gamma$, for a system of hard spheres of diameter $\sigma$. The calculation is performed by thermodynamic integration…
In this paper we introduce a numerical scheme for fluid-structure interaction problems in two or three space dimensions: A flexible elastic plate is interacting with a viscous, compressible barotropic fluid. Hence the physical domain of…
We formulate a method to study two-body correlations in a system of N identical bosons interacting via central two-body potentials. We use the adiabatic hyperspherical approach and assume a Faddeev-like decomposition of the wave function.…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…
We calculate energy correlators in a holographic model incorporating elements of asymptotic freedom and confinement. We model a running coupling by considering a geometry with a warp factor that deviates logarithmically from anti-de Sitter…
The relaxation of a strongly coupled plasma towards the hydrodynamic regime is studied by analyzing the evolution of local and nonlocal observables in the holographic approach. The system is driven in an initial anisotropic and far-from…
Extensions to kinetic theory and hydrodynamic models are proposed that account for the existence of multi-particle contacts. In the presence of multi-particle contacts (involving elastic, reversible, potential contact energy), dissipation…
Local rearrangements are the elements of plastic deformation in an amorphous solid. In oscillatory shear, they can switch reversibly between two distinct configurations. While these repeating relaxations are typically considered in the…
The pressure and internal energy of an ultracold plasma in a state of quasi-equilibrium are evaluated using classical molecular dynamics simulations. Coulomb collapse is avoided by modeling electron-ion interactions using an attractive…
We explore the principles of many-body Hamiltonian complexity reduction via downfolding on an effective low-dimensional representation. We present a unique measure of fidelity between the effective (reduced-rank) description and the full…
We propose an improved effective-medium theory to obtain the concentration dependence of the viscosity of particle suspensions at arbitrary volume fractions. Our methodology can be applied, in principle, to any particle shape as long as the…
The structure, thermodynamics and slow activated dynamics of the equilibrated metastable regime of glass-forming fluids remains a poorly understood problem of high theoretical and experimental interest. We apply a highly accurate…
A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…
In a recent publication we established an analogy between the free energy of a hard sphere system and the energy of an elastic network [1]. This result enables one to study the free energy landscape of hard spheres, in particular to define…