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Within non-equilibrium Green's function technique on the real-time contour and the two-particle-irreducable (2PI) $\Phi$-functional method, a non-equilibrium potential is introduced. It naturally generalizes the conventional thermodynamic…
The shear viscosity of QED plasma at finite temperature and density is calculated by solving Boltzmann equation with variational approach. The result shows the small chemical potential enhances the viscosity in leading-log order by adding a…
A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
The viscosity and self-diffusion constant of a mesoscale hydrodynamic method, dissipative particle dynamics (DPD), are investigated. The viscosity of DPD with finite time step, including the Lowe-Anderson thermostat, is derived analytically…
Energy density and energy flux was introduced along Takesue's method. Particle energies were localized at particle positions using Dirac delta function. The energy density was connected with the energy flux by continuity equation. New…
We derive a new formulation to calculate the excess chemical potential of a fraction of $N_1$ particles interacting with $N_2$ particles of a different species. The excess chemical potential is calculated numerically from first principles…
Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the Effective Potential Theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees…
Dynamical energy analysis was recently introduced as a new method for determining the distribution of mechanical and acoustic wave energy in complex built up structures. The technique interpolates between standard statistical energy…
Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…
A three-dimensional numerical model of vesicle electrohydrodynamics in the presence of DC electric fields is presented. The vesicle membrane is modeled as a thin capacitive interface through the use of a semi-implicit level set Jet scheme.…
We study the three-dimensional compressible elastic Navier-Stokes-Poisson equations induced by a new bipolar viscoelastic model derived here, which model the motion of the compressible electrically conducting fluids. The various boundary…
A two-dimensional strongly-coupled dusty plasma is modeled using Langevin and frictionless molecular dynamical simulations. The static viscosity $\eta$ and the wave-number-dependent viscosity $\eta(k)$ are calculated from the microscopic…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to…
We consider collective motion and damping of dipolar Fermi gases in the hydrodynamic regime. We investigate the trajectories of collective oscillations -- here dubbed ``weltering'' motions -- in cross-dimensional rethermalization…
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
We study equilibrium properties of polymer films and droplets on a solid substrate employing particle-based simulation techniques (Molecular Dynamics) and a continuum description. Parameter-passing techniques are explored that facilitate a…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…