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In computer simulations performed in constant number of particles ensembles, although the total number of particles N contained in the simulation box does not fluctuate, hence giving a zero apparent compressibility, there are still local…
We present a series of three-dimensional discrete Boltzmann (DB) models for compressible flows in and out of equilibrium. The key formulating technique is the construction of discrete equilibrium distribution function through inversely…
A macroscopic and kinetic relativistic description for a decoupled multi-fluid cosmology endowed with gravitationally induced particle production of all components is proposed. The temperature law for each decoupled particle species is also…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
Understanding the formation of Cooper pairs and the resulting thermodynamic properties of a low-dimensional Fermi gas is an important area of research, elucidating our understanding of high temperature superconductors. In lower dimensions…
We present a new approach to calculate real-time quantum dynamics in complex systems. The formalism is based on the partitioning of a system's environment into "core" and "reservoir" modes, with the former to be treated quantum mechanically…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
We introduce a simplified method to model the interatomic interactions of high entropy alloys based on a lookup table of cluster energies. These interactions are employed in replica exchange Monte Carlo simulations with histogram analysis…
The theory relevant to the study of matter in equilibrium with the radiation field is thermal quantum electrodynamics (TQED). We present a formulation of the theory, suitable for non relativistic fluids, based on a joint functional integral…
Evaluating accessible conformational space is computationally expensive and thermal motions are partly neglected in computer models of molecular interactions. This produces error into the estimates of binding strength. We introduce a method…
Thermodynamics with internal variables is a common approach in continuum mechanics to model inelastic (i.e., non-equilibrium) material behavior. While this approach is computationally and theoretically attractive, it currently lacks a…
Understanding how atmospheric molecular clusters form and grow is key to resolving one of the biggest uncertainties in climate modelling: the formation of new aerosol particles. While quantum chemistry offers accurate insights into these…
This paper proposes a single-domain dual-reciprocity inclusion-based boundary element method (DR-iBEM) for a three-dimensional fully bonded bi-layered composite embedded with ellipsoidal inhomogeneities under transient/harmonic thermal…
The formulation of a fluctuating hydrodynamic theory for interacting particles is a crucial step in the theoretical description of liquids. The microscopic mappings proposed decades ago by Dean and Kawasaki have played a central role in the…
We argue that entropy production in hydrodynamics can be understood via a superspace inflow mechanism. Our arguments are based on a recently developed formalism for constructing effective actions for Schwinger-Keldysh observables in quantum…
A theoretical description for the radial density profile of a finite number of identical charged particles confined in a harmonic trap is developed for application over a wide range of Coulomb coupling (or, equivalently, temperatures) and…
Modelling sediment transport is still a challenging problem and is of major importance for the study of particulate geophysical flows. In this work, the modelling of sediment transport in the collisional regime is investigated with a focus…
A high-fidelity finite volume scheme based on the BVD (boundary variation diminishing) concept is proposed in this study to solve the ideal magnetohydrodynamics (MHD) equations. A hybrid spatial reconstruction profile, consisting of a…
Many additive manufacturing (AM) technologies rely on powder feedstock, which is fused to form the final part either by melting or by chemical binding with subsequent sintering. In both cases, process stability and resulting part quality…