Related papers: Kinetic modelling of the CO2 capture and utilisati…
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…
This paper presents an optimization framework for near-field localization with Dynamic Metasurface Antenna (DMA) receivers. This metasurface technology offers enhanced angular and range resolution realizing efficient hybrid Analog and…
We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using Time-Dependent Orbital-Free Density Functional Theory (TD-OF-DFT) and Mixed-Stochastic-Deterministic (mixed)…
We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…
Kinetics of phase decomposition accompanied by precipitation of sigma-phase in a Fe73.7Cr26.3 alloy isothermally annealed at 832 K was studied by means of M\"ossbauer spectroscopy. Two stage decomposition process has been revealed by three…
A data driven finite element method (DDFEM) that accounts for more than two material state variables has been presented in this work. DDFEM framework is motivated from (1,2) and can account for multiple state variables, viz. stresses,…
In this paper, we first extend the micro-macro decomposition method for multiscale kinetic equations from the BGK model to general collisional kinetic equations, including the Boltzmann and the Fokker-Planck Landau equations. The main idea…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
This paper focuses on energy management in buildings with phase change material (PCM), which is primarily used to improve thermal performance, but can also serve as an energy storage system. In this setting, optimal scheduling of an HVAC…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
The CO2 capture efficiency in solvent-based carbon capture systems (CCSs) critically depends on the gas-solvent interfacial area (IA), making maximization of IA a foundational challenge in CCS design. While the IA associated with a…
The current fuel moisture content (FMC) subsystems in WRF-SFIRE and its workflow system WRFx use a time-lag differential equation model with assimilation of data from FMC sensors on Remote Automated Weather Stations (RAWS) by the extended…
Adsorption and dissociation of hydrocarbons on metallic surfaces represent crucial steps to carburization of metal. Here, we use density functional theory total energy calculations with the climbing-image nudged elastic band method to…
We study a nonlinear kinetic model of mass exchange between interacting grains. The transition rates follow the Arrhenius equation with an activation energy that depends on the grain mass. We show that the activation parameter can be…
We present fully kinetic two-dimensional, three-velocity-component (2D3V) PIConGPU simulations of a three-beam direct-drive interaction with a 15 $\mu$m solid-density cryogenic hydrogen cylinder, establishing a predictive numerical baseline…
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…
The nucleus-nucleus potential is calculated in the frame work of the double folding model (DFM) to obtain the Coulomb barrier parameters (barrier position and height), starting from M3Y-Reid nucleon-nucleon interaction and realistic nuclear…
In this article, we implement a recently developed non-equilibrium chemical kinetics model \cite{singhmodeldevelopment2019} based on \textit{ab initio} simulation data and perform verification studies. Direct molecular simulation data is…
Many applications involve humans in the loop, where continuous and accurate human motion monitoring provides valuable information for safe and intuitive human-machine interaction. Portable devices such as inertial measurement units (IMUs)…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…