Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins
In this review we focus on the determination of phase diagrams by computer simulation, with
particular attention to the fluid–solid and solid–solid equilibria. The methodology to compute …
particular attention to the fluid–solid and solid–solid equilibria. The methodology to compute …
Simulating water with rigid non-polarizable models: a general perspective
Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …
rigid non-polarizable models. Since these models describe water interactions in an …
A comprehensive review on molecular dynamics simulation studies of phenomena and characteristics associated with clathrate hydrates
Clathrate hydrates or gas hydrates have received worldwide attention due to their potential
to be utilized in various sustainable technologies. The hydrate-based industrial applications …
to be utilized in various sustainable technologies. The hydrate-based industrial applications …
Surface tension of the most popular models of water by using the test-area simulation method
We consider the calculation of the surface tension from simulations of several models of
water, such as the traditional TIP3P, SPC, SPC/E, and TIP4P models, and the new …
water, such as the traditional TIP3P, SPC, SPC/E, and TIP4P models, and the new …
Origin of hydrophobicity and enhanced water hydrogen bond strength near purely hydrophobic solutes
J Grdadolnik, F Merzel, F Avbelj - Proceedings of the …, 2017 - National Acad Sciences
Hydrophobicity plays an important role in numerous physicochemical processes from the
process of dissolution in water to protein folding, but its origin at the fundamental level is still …
process of dissolution in water to protein folding, but its origin at the fundamental level is still …
[HTML][HTML] Hierarchical triphase diffusion photoelectrodes for photoelectrochemical gas/liquid flow conversion
X Meng, C Zhu, X Wang, Z Liu, M Zhu, K Yin… - Nature …, 2023 - nature.com
Photoelectrochemical device is a versatile platform for achieving various chemical
transformations with solar energy. However, a grand challenge, originating from mass and …
transformations with solar energy. However, a grand challenge, originating from mass and …
Protein simulations with an optimized water model: cooperative helix formation and temperature-induced unfolded state collapse
A recognized shortcoming in current protein simulations is that most force fields are
parametrized with relatively primitive three-site water models. Since the deficiencies of the …
parametrized with relatively primitive three-site water models. Since the deficiencies of the …
Determining the three-phase coexistence line in methane hydrates using computer simulations
Molecular dynamics simulations have been performed to estimate the three-phase (solid
hydrate-liquid water-gaseous methane) coexistence line for the water-methane binary …
hydrate-liquid water-gaseous methane) coexistence line for the water-methane binary …
Reconsideration of the micellization theory: Promotion or inhibition of gas hydrate formation for gas storage and flow assurance applications
Micellization is one of the most challenging promotion mechanisms of surfactants for gas
hydrate formation. Surfactants have been reported as the most efficient promoters for the …
hydrate formation. Surfactants have been reported as the most efficient promoters for the …
Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology
The direct phase coexistence method is used for the determination of the three-phase
coexistence line of sI methane hydrates. Molecular dynamics (MD) simulations are carried …
coexistence line of sI methane hydrates. Molecular dynamics (MD) simulations are carried …