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Non-isothermal pyrolysis of torrefied stump – A comparative kinetic evaluation
The pyrolysis of native and torrefied stump materials was studied in the kinetic regime by means of a thermogravimetric analyzer operated in the non-isothermal fashion. Three different kinetic modelsExpand
Mechanism of oligomerization reactions of silica.
The mechanism of the oligomerization reaction of silica, the initial step of silica formation, has been studied by quantum chemical techniques. The solvent effect is included by using the COSMOExpand
Effects of wet torrefaction on pyrolysis of woody biomass fuels
The pyrolysis of Norway spruce and birch woods under nitrogen atmosphere was studied by means of a thermogravimetric analyzer operated in the non-isothermal mode, followed by a kinetic analysisExpand
Mechanical instability of monocrystalline and polycrystalline methane hydrates
Despite observations of massive methane release and geohazards associated with gas hydrate instability in nature, as well as ductile flow accompanying hydrate dissociation in artificialExpand
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 inExpand
A test on reactive force fields for the study of silica dimerization reactions.
We studied silica dimerization reactions in the gas and aqueous phase by density functional theory (DFT) and reactive force fields based on two parameterizations of ReaxFF. For each method (bothExpand
Heat and mass transfer across interfaces in complex nanogeometries.
Heat and mass transfer in nanodevices depends much on the geometry due to the strong influence of curvature on interfacial properties, such as the Kapitza resistance. We present a method whichExpand
Selectivity and self-diffusion of CO2 and H2 in a mixture on a graphite surface
We performed classical molecular dynamics (MD) simulations to understand the mechanism of adsorption from a gas mixture of CO2 and H2 (mole fraction of CO2 = 0.30) and diffusion along a graphiteExpand
Finite-size and truncation effects for microscopic expressions for the temperature at equilibrium and nonequilibrium.
Several expressions have been proposed for the temperature in molecular simulations, where some of them have configurational contributions. We investigate how their accuracy is influenced by theExpand
Thermal conductivity of carbon dioxide from non-equilibrium molecular dynamics: a systematic study of several common force fields.
We report 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 andExpand