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Nonequilibrium Molecular Dynamics Simulations of Steady-State Heat and Mass Transport in Condensation

“…Within the error of the calculations the nonequilibrium results follow the equation of state. This establishes that the surface is in local equilibrium according to an extension of Tenenbaum et al (8) criterion to the surface, in accordance with other results that point to the same conclusion (21,22).…”

Thermo-osmotic pressure and resistance to mass transport in a vapor-gap membrane

“…Molecular dynamic simulations have revealed a large effect in carbon nano-tubes, 16,17 consistent with observations of significant contributions by a thermal force in forward osmosis, pressure retarded osmosis and fuel cells. [18][19][20] It has further been shown that a temperature gradient along a solid can induce a mass flux 21 and that a temperature difference can be used to induce a pressure difference using so called thermo-molecular pumps. 22 Conventional descriptions of transport in vapor-gap membranes account for the temperature difference by considering the equilibrium vapor pressure difference inside the membrane as the driving force for the mass flux.…”

A quantitative structure‐activity relationship study of some substance P‐related peptides A multivariate approach using PLS and variable selection

“…Clearly, one should only calculate new components as long as they contain relevant information and stop when noise becomes a dominating factor. This is done with a commonly used method called cross-validation (27). In cross-validation a portion of the data, i.e.…”