Fundamentals of freeze desalination: Critical review of ion inclusion and rejection studies from molecular dynamics perspective
As water needs and shortages increase, so has focus on freeze desalination as a potential
solution to lower cost and more efficient desalination systems. At the molecular level, freeze …
solution to lower cost and more efficient desalination systems. At the molecular level, freeze …
Computation of electrical conductivities of aqueous electrolyte solutions: Two surfaces, one property
In this work, we computed electrical conductivities under ambient conditions of aqueous
NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields …
NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields …
Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?
The last generation of four center non-polarizable models of water can be divided into two
groups: those reproducing the dielectric constant of water, as OPC, and those significantly …
groups: those reproducing the dielectric constant of water, as OPC, and those significantly …
[HTML][HTML] Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study
Molecular dynamics simulations have been performed to determine the three-phase
coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution …
coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution …
[HTML][HTML] Atomistic origin of montmorillonite clay subjected to freeze-thaw hysteresis
The freeze-thaw cycles of frozen soil could significantly affect its thermo-hydro-mechanical-
chemical (THMC) properties, causing the frost heaving and thawing settlement. The …
chemical (THMC) properties, causing the frost heaving and thawing settlement. The …
Growth rate of CO2 and CH4 hydrates by means of molecular dynamics simulations
CO 2 and CH 4 hydrates are of great importance both from an energetic and from an
environmental point of view. It is therefore highly relevant to quantify and understand the rate …
environmental point of view. It is therefore highly relevant to quantify and understand the rate …
Interfacing q-AQUA with a polarizable force field: The best of both worlds
Polarizable force fields are pervasive in the fields of computational chemistry and
biochemistry; however, their empirical or semiempirical nature gives them both weaknesses …
biochemistry; however, their empirical or semiempirical nature gives them both weaknesses …
Three-phase equilibria of hydrates from computer simulation. I. Finite-size effects in the methane hydrate
Clathrate hydrates are vital in energy research and environmental applications.
Understanding their stability is crucial for harnessing their potential. In this work, we employ …
Understanding their stability is crucial for harnessing their potential. In this work, we employ …
Stability and Metastability of Liquid water in a Machine-learned Coarse-grained Model with Short-range Interactions
Coarse-grained water models are∼ 100 times more efficient than all-atom models, enabling
simulations of supercooled water and crystallization. The machine-learned monatomic …
simulations of supercooled water and crystallization. The machine-learned monatomic …
Self-diffusion and shear viscosity for the TIP4P/Ice water model
With an ever-increasing interest in water properties, many intermolecular force fields have
been proposed to describe the behavior of water. Unfortunately, good models for liquid …
been proposed to describe the behavior of water. Unfortunately, good models for liquid …