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Mechanical instability of monocrystalline and polycrystalline methane hydrates
TLDR
Direct molecular dynamics simulations of the material instability of monocrystalline and polycrystalline methane hydrates under mechanical loading provide molecular insight not only into the metastable structures of grain boundaries, but also into unusual ductile flow with hydrate dissociation as observed during macroscopic compression experiments.
Mechanism of oligomerization reactions of silica.
TLDR
The calculations show that the anionic pathway is kinetically preferred over the neutral route in the oligomerization reaction of silica, and the activation energies for dimer and trimer formation are significantly higher than those of the subsequent oligermerization.
Thermal conductivity of carbon dioxide from non-equilibrium molecular dynamics: a systematic study of several common force fields.
TLDR
A systematic investigation of the thermal conductivity of various three-site models of carbon dioxide (CO2) using nonequilibrium molecular dynamics in the temperature range 300-1000 K and for pressures up to 200 MPa finds that at high temperatures, the rigid models underestimate the Thermal conductivity.
Selectivity and self-diffusion of CO2 and H2 in a mixture on a graphite surface
TLDR
The temperature variation of the selectivities and the self-diffusion coefficient imply that the carbon molecular sieve membrane can be used for gas enrichment of CO2.
Influence of Curvature on the Transfer Coefficients for Evaporation and Condensation of Lennard-Jones Fluid from Square-Gradient Theory and Nonequilibrium Molecular Dynamics
The influence of curvature on heat and mass transfer across interfaces is often significant in nanoscopic systems. An important example is the initial growth phase of bubbles and droplets in
A test on reactive force fields for the study of silica dimerization reactions.
TLDR
Standard procedures for parameter fitting need to be improved by a mutual comparative method to exclude the possibility that the force field predicts stable geometries or low transition states which are realistically very high in energy and, therefore, never considered by the ab initio method.
Heat and mass transfer across interfaces in complex nanogeometries.
TLDR
A method which combines nonequ equilibrium square gradient theory and nonequilibrium molecular dynamics simulations to obtain the coefficients in a curvature expansion of the interface transfer coefficients can be used directly to describe heat and mass transfer in complex nanogeometries.
Finite-size and truncation effects for microscopic expressions for the temperature at equilibrium and nonequilibrium.
TLDR
The work shows that the configurational temperature is equivalent to the kinetic temperature in steady-state molecular dynamics simulations if the discontinuity in the derivatives of the interaction potential is handled properly, by using a sufficiently long truncation-distance or tail-corrections.
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