Related papers: Modeling Chromate Removal Using Ion Exchangers in …
Kinetically-constrained models are lattice-gas models that are used for describing glassy systems. By construction, their equilibrium state is trivial and there are no equal-time correlations between the occupancy of different sites. We…
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The model, dubbed SCAN-ML, reproduces accurately the potential…
Fast and accurate sampling method is in high demand, in order to bridge the large gaps between molecular dynamic simulations and experimental observations. Recently, integrated tempering enhanced sampling method (ITS) has been proposed and…
Key circumstance of radical progress for technology of XXI century is the development of a technique which provides controllable producing three-dimensional patterns incorporating regions of nanometer sizes and required physical and…
We previously developed an algorithm, called resolution exchange, which improves canonical sampling of atomic resolution models by swapping conformations between high- and low-resolution simulations[1]. Here, we demonstrate a generally…
Kinetic equations are analyzed for thermal degradation of polymers. The governing relations are based on the fragmentation-annihilation concept. Explicit solutions to these equations are derived in two particular cases of interest. For…
Every time a chemical reaction occurs, an energy exchange between reactants and environment exists, which is defined as the enthalpy of the reaction. In the last decades, research has resulted in an increasing number of devices at the…
Chemical and biomass processing systems release volatile matter compounds into the environment daily. Catalytic reforming can convert these compounds into valuable fuels, but developing stable and efficient catalysts is challenging. Machine…
Experimental charge exchange and energy loss data for the transmission of slow highly charged Xe ions through ultra-thin polymeric carbon membranes are presented. Surprisingly, two distinct exit charge state distributions accompanied by…
A model for beam customization with collimators and a range-compensating filter based on the phase-space theory for beam transport is presented for dose distribution calculation in treatment planning of radiotherapy with protons and heavier…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
Regolith on Mars exchanges water with the atmosphere on a diurnal basis and this process causes significant variation in the abundance of water vapor at the surface. While previous studies of regolith-atmosphere exchange focus on the…
Regular monitoring of key water quality parameters is important for assessing its the hydrological status in conjunction with air-pollution interaction. In this study, a new cost - effective technique based on the geo-ecological…
This study conceptualizes electronic dose to water, which is the radiation energy imparted to a unit mass of water by electronic interactions. The new dosimetry framework excludes nuclear interactions and consequently associated corrections…
Accurate modeling of aqueous monovalent ions is essential for understanding the function of biomolecules, such as nucleic acid stability and binding of charged drugs to protein targets. The 1D and 3D reference interaction site models (1D-…
We perform simulations of a system containing simple model proteins and a polymer representing chromatin. We study the interplay between protein-protein and protein-chromatin interactions, and the resulting condensates which arise due to…
A model for ionic solutions with an attractive short-range pair interaction between the ions is presented. The short-range interaction is accounted for by adding a quadratic non-local term to the Poisson-Boltzmann free energy. The model is…
Water plays a major role in bio-systems, greatly contributing to determine their structure, stability and even function. It is well know, for instance, that proteins require a minimum amount of water to be functionally active. Since the…
Ions in water are important in biology, from molecules to organs. Classically, ions in water are treated as ideal noninteracting particles in a perfect gas. Excess free energy of ion was zero. Mathematics was not available to deal…
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics…