Related papers: Energy non-equipartition in multicomponent granula…
We present a coupled cluster and linear response theory to compute properties of many-electron systems at non-zero temperatures. For this purpose, we make use of the thermofield dynamics, which allows for a compact wavefunction…
In this paper, we consider Euler-like balance laws for mixture components that involve macroscopic velocities and temperatures for each different species. These laws are not conservative due to mutual interaction between species. In…
Dissipative effects in electromagnetism on macroscopic scales are examined by coarse graining the microscopic Maxwell equations with respect to time. We illustrate a procedure to derive the dissipative effects on the macroscopic scale by…
Semi-empirical molecular dynamics is used to simulate several gaseous atomic hydrogen interactions with hydrocarbon grains in space: recoil, adsorption, diffusion, chemisorption and recombination into molecular hydrogen. Their probabilities…
Different formulas relying measurable fragment isotopic observables to the symmetry energy of excited nuclei have been proposed and applied to the analysis of heavy ion collision data in the recent literature. In this paper we examine the…
We offer an insight into our mathematical endeavors, which aim to advance the foundational understanding of energy systems in a broad context, encompassing facets such as charge transport, energy storage, markets, and collective behavior.…
A simple Monte Carlo procedure is described for simulating the multiple scattering and absorption of electrons with the incident energy in the range 1-50 keV moving through a slab of uniformly distributed material of given atomic number,…
Predictive models of thermodynamic properties of mixtures are paramount in chemical engineering and chemistry. Classical thermodynamic models are successful in generalizing over (continuous) conditions like temperature and concentration. On…
Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First principles predictions are…
A unifying framework to describe dense flows of dry, deformable grains is proposed. Perturbative analysis of a granular temperature equation describing flows with contact stresses, supported by the recovery of the nonlocal granular fluidity…
Non-equilibrium effects are studied using a full Lorentz-invariant formalism. Our analysis shows that in reactions considered here, no global or local equilibrium is reached. The heavier masses are found to be equilibrated more than the…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
Based on large-scale Monte Carlo simulations on lattice the energy probability distribution functions are investigated for a large set of primary sequences in distinct models of copolymers at low temperatures below transitions to compacted…
We study multicomponent coagulation via the Smoluchowski coagulation equation under non-equilibrium stationary conditions induced by a source of small clusters. The coagulation kernel can be very general, merely satisfying certain power law…
Quantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC forces for the fluxional ethanol molecule at room temperature by…
A new, sensitive method allows one to search for the enhancement of events with nearly equal-sized fragments as predicted by theoretical calculations based on volume or surface instabilities. Simulations have been performed to investigate…
We study the energy current and its fluctuations in quantum gapless 1d systems far from equilibrium modeled by conformal field theory, where two separated halves are prepared at distinct temperatures and glued together at a point contact.…
With the guidance offered by nonequilibrium statistical thermodynamics, simulation techniques are elevated from brute-force computer experiments to systematic tools for extracting complete, redundancy-free and consistent coarse grained…
We use a Monte Carlo simulation to calculate the spectra of mildly relativistic thermal plasmas in pair balance. We use the exact integral expression for the electron-positron thermal annihilation spectrum, and provide accurate expressions…