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In this study, we demonstrate that defected h--BN (1B-3N and 1N-3B defects) can be used as a suitable membrane for hydrogen purification and helium separation using density functional theory (DFT) calculations and molecular dynamics…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…
Atmospheric convection behaves differently in hydrogen-rich atmospheres compared to higher mean molecular weight atmospheres due to compositional gradients of tracers. Previous 1D studies predict that when a condensible tracer exceeds a…
The relation between collective properties and performance of antiagglomerants (AAs) used in hydrate management is handled using molecular dynamics simulations and enhanced sampling techniques. A thin film of AAs adsorbed at the interface…
Nonspecific molecular adsorption like airborne contamination occurs on most surfaces including those of 2D materials and alters their properties. While the surface contamination is studied using a plethora of techniques, the effect of…
Microplastics (MPs), though less dense than water, are frequently recovered from sediments in aqueous environments, indicating they can cross the buoyancy barrier. We quantify eco-corona mediated MP-sediment attraction and MP transport from…
Water scarcity is a reality in our world, and scenarios predicted by leading scientists in this area indicate that it will worsen in the next decades. However, new technologies based in low-cost seawater desalination can prevent the worst…
Understanding grain-surface processes is crucial to interpreting the chemistry of the ISM. However, accurate surface chemistry models are computationally expensive and are difficult to integrate with gas-phase simulations. A new…
Effects of presence of ions, at moderate to high concentrations, on dynamical properties of water molecules are investigated through classical molecular dynamics simulations using two well known non-polarizable water models. Simulations…
The atmospheres of small exoplanets likely derive from a combination of geochemical outgassing and primordial gases left over from formation. Secondary atmospheres, such as those of Earth, Mars and Venus, are sourced by outgassing.…
The superconductivities of samples prepared by several procedures were found to degrade under ambient environment. The degradation mechanism was studied by measuring the change of surface chemical composition of dense MgB2 pellets (prepared…
Surface effect of low-surface-tension contaminants accumulating at the evaporation surface can easily induce membrane wetting in the application of membrane distillation, especially in hypersaline scenarios. In this work, we propose a novel…
Decomposition of methane using non-thermal plasmas is an attractive route for producing hydrogen-rich gases and valuable carbon nanomaterials. Understanding how plasma discharge modes influence methane decomposition in optimizing…
Fluid-induced alteration of rocks and mineral-based materials often starts at confined mineral interfaces where nm-thick water films can persist even at high overburden pressures and at low vapor pressures. These films enable transport of…
Subduction is a crucial part of the long-term water and carbon cycling between Earth's exosphere and interior. However, there is broad disagreement over how much water and carbon is liberated from subducting slabs to the mantle wedge and…
We investigated theoretically water evaporation from concentrated supramolecular mixtures, such as solutions of polymers or amphiphilic molecules, using numerical resolutions of a one dimensional model based on mass transport equations.…
Electrochemical reactions for hydrogen and hydrogen peroxide production are essential for energy conversion to diminish energy crisis, but still lack efficient electrocatalysts. Development of non\-noble metal bifunctional electrocatalysts…
In this work, we determine the dissociation temperature of the hydrogen (H$_2$) hydrate by computer simulation using two different methods. In both cases, the molecules of water and H$_2$ are modeled using the TIP4P/Ice and a modified…
Hydrogen recombination is one of the most important atomic processes in many astrophysical objects such as Type II supernova (SN~II) atmospheres, the high redshift universe during the cosmological recombination era, and H II regions in the…
Nonylphenol ethoxylate (NPE 10) is a non ionic surfactant which is synthesized from alkylphenol ethoxylate. The accumulation of NPE-10 in wastewater will endanger the ecosystem as well as human being. At present, by an advancement of…