Thermal activation of methane by MgO+: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling

Activation of methane by FeO+: determining reaction pathways through temperature-dependent kinetics and statistical modeling.

The temperature dependences of the rate constants and product branching ratios for the reactions of FeO(+) with CH4 and CD4 have been measured from 123 to 700 K. The 300 K rate constants are 9.5 × 10(-11) and 5.1 × 10(-11) cm(3) s(-1) for the CH4 and CD4 reactions, respectively. At low temperatures, the Fe(+) + CH3OH/CD3OD product channel dominates, while at higher temperatures, FeOH(+)/FeOD(+)...

Temperature Effect on Mechanical Properties of Top Neck Mollusk Shells Nano-Composite by Molecular Dynamics Simulations and Nano-Indentation Experiments

Discovering the mechanical properties of biological composite structures at the Nano-scale is much interesting today. Top Neck mollusk shells are amongst biomaterials Nano-Composite that their layered structures are composed of organic and inorganic materials. Since the Nano indentation process is known as an efficient method to determine mechanical properties like elastic modulus and hardness ...

Molecular-dynamics simulations of methane hydrate dissociation.

Nonequilibrium molecular-dynamics simulations have been carried out at 276.65 K and 68 bar for the dissolution of spherical methane hydrate crystallites surrounded by a liquid phase. The liquid was composed of pure water or a water-methane mixture ranging in methane composition from 50% to 100% of the corresponding theoretical maximum for the hydrate and ranged in size from about 1600 to 2200 w...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

constant-temperature molecular dynamics simulations

We discuss the use of a Langevin equation with a colored (correlated) noise to perform constanttemperature molecular dynamics simulations. Since the equations of motion are linear in nature, it is easy to predict the response of a Hamiltonian system to such a thermostat and to tune at will the relaxation time of modes of different frequency. This allows one to optimize the time needed to therma...