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An isolated mixture of smooth, inelastic hard spheres supports a homogeneous cooling state with different kinetic temperatures for each species. This phenomenon is explored here by molecular dynamics simulation of a two component fluid,…
We present a thermodynamically consistent three-phase model for the coupled thermal transport and mechanical deformation of ceramic aerogel porous composite materials, which is formulated via continuum mixture theory. The composite…
This review deals with the kinetic and thermodynamic fragility of bulk metallic glass forming liquids. The experimental methods to determine the kinetic fragility, relaxation behavior and thermodynamic functions of undercooled metallic…
Our recent study elucidate that information of density of states in configuration space (CDOS) for non-interacting system, characterized by spatial constraint on the system, plays essential role to determine thermodynamically equilibrium…
The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from…
We explore the quasiparticle model at finite chemical potential related to Ru-Keng Su's distinguished contributions to the topic. Besides, we discuss recent developments in the model, and in particular, one argues that the effective mass of…
Two approaches to describe the thermodynamics of a subsystem that interacts with a thermal bath are considered. Within the first approach, the mean system energy $E_{S}$ is identified with the expectation value of the system Hamiltonian,…
The Multiparticle Collision Dynamics technique (MPC) for hydrodynamics simulations is generalized to binary fluid mixtures and multiphase flows, by coupling the particle-based fluid dynamics to a Ginzburg-Landau free-energy functional for…
The ability to predict the composition- and temperature-dependent stability of refractory complex concentrated alloys (RCCAs) is vital to the design of high-temperature structural alloys. Here, we present a model based on first-principles…
We consider a one-dimensional continuum gas of pointlike positive and negative unit charges interacting via a logarithmic potential. The mapping onto a two-dimensional boundary sine-Gordon field theory with zero bulk mass provides the full…
We report a combined theoretical and experimental search for thermoelectric materials based on semiconducting zinc antimony. Influence of three new doping elements (sodium, potassium and boron) on the electronic properties is investigated…
Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials…
The time sequences of the molecular dynamics simulation for the folding process of a protein is analyzed with the inherent structure landscape which focuses on configurational dynamics of the system. Time dependent energy and entropy for…
Consistent statistical physical description is given for systems where the elementary excitations are composite objects. Explicit calculational scheme is constructed for the energy density and the total number of thermodynamical degrees of…
We study the effect of membrane proteins on the shape, composition and thermodynamic stability of the surrounding membrane. When the coupling between membrane composition and curvature is strong enough the nearby composition and shape both…
Alternative approach for description of the non-equilibrium phenomena arising in solids at a severe external loading is analyzed. The approach is based on the new form of kinetic equations in terms of the internal and modified free energy.…
Polymer blends offer an exciting material for various potential applications due to their tunable properties by varying constituting components and their relative composition. Our simulation results unravel an intrinsic relationship between…
A theoretical study of the structure formation observed very recently [Phys. Rev. Lett. 90, 128303 (2003)] in binary colloids is presented. In our model solely the dipole-dipole interaction of the particles is considered,…
We present a theory for the interfacial wetting phase behaviour of binary liquid mixtures on rigid solid substrates, applicable to both miscible and immiscible mixtures. In particular, we calculate the binding potential as a function of the…
A thermodynamic framework that predicts the thermal conductivity $\lambda$ of simple fluids beyond the dilute-gas limit is introduced. By generalizing the transition-rate approach of particles on a lattice to conserved quantities in…