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In the CLB method, a Bosanquet-type effective viscosity is employed to account for the rarefaction effect on the gas viscosity. To gain accurate simulations and to match the Bosanquet-type effective viscosity, the combined…
Direct simulation of biomolecular dynamics in thermal equilibrium is challenging due to the metastable nature of conformation dynamics and the computational cost of molecular dynamics. Biased or enhanced sampling methods may improve the…
The linear response description for impurity diffusion in a granular fluid undergoing homogeneous cooling is developed in the preceeding paper. The formally exact Einstein and Green-Kubo expressions for the self-diffusion coefficient are…
Three analytic results are proposed for a linear form of the modified Poisson-Boltzmann equation in the theory of bulk electrolytes. Comparison is also made with the mean spherical approximation results. The linear theories predict a…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
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To reduce the experimental validation workload for chemical researchers and accelerate the design and optimization of high-energy-density lithium metal batteries, we aim to leverage models to automatically predict Coulombic Efficiency (CE)…
In Part I of this two-part series, the reverse perturbation method for shearing simple liquids [Phys. Rev. E 59, 4894 (1999)] was extended to systems of interacting particles with time-discrete stochastic dynamics. For verification, in this…
Heavily doped semiconductors are by far the most studied class of materials for thermoelectric applications in the past several decades. They have Seebeck coefficient values which are 2-3 orders of magnitude higher than metals, making them…
We consider the problem of estimating a temperature-dependent thermal conductivity model (curve) from temperature measurements. We apply a Bayesian estimation approach that takes into account measurement errors and limited prior information…
Recent work has provided the means to rigorously determine properties of super-hadronic matter from experimental data through the application of broad scale modeling of high-energy nuclear collisions within a Bayesian framework. These…
The dielectric response of nano-confined fluids is crucial across technologies and biological systems, yet its calculation and interpretation from molecular simulations are often muddled by unclear boundary conditions. We re-derive the…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…
Recent advances have clarified theoretical learning accuracy in Bayesian inference, revealing that the asymptotic behavior of metrics such as generalization loss and free energy, assessing predictive accuracy, is dictated by a rational…
We calculate the frequencies and damping rates of the low-lying collective modes of a Bose-Einstein condensed gas at nonzero temperature. We use a complex nonlinear Schr\"odinger equation to determine the dynamics of the condensate atoms,…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
The properties of 3D Bose-Einstein condensate have been studied with variational and numerical methods. In the variational approach, we use the super-Gaussian trial function, and it is demonstrated that this trial function gives a good…
We evaluate the exponentially rare fluctuations of the ionic current for a dilute electrolyte by means of macroscopic fluctuation theory. We consider the fluctuating hydrodynamics of a fluid electrolyte described by a stochastic…