A comparative molecular dynamics study of diffusion of n-decane and 3-methyl pentane in Y zeolite

Molecular dynamics simulations are reported on the structure and dynamics of n-decane and 3-methylpentane in zeolite NaY. We have calculated several properties such as the center of mass-center of mass rdf, the end-end distance distribution, bond angle distribution and dihedral angle distribution. We have also analysed trajectory to obtain diffusivity and velocity autocorrelation function (VACF). Surprisingly, the diffusivity of 3-methylpentane which is having larger cross-section perpendicular to the long molecular axis is higher than n-decane at 300 K. Activation energies have been obtained from simulations performed at 200 K, 300 K, 350 K, 400 K and 450 K in the NVE ensemble. These results can be understood in terms of the previously known levitation effect. Arrhenious plot has higher value of slope for n-decane (5 center dot 9 kJ/mol) than 3-methylpentane (3 center dot 7 kJ/mol) in agreement with the prediction of levitation effect.

Scientific and technological aspects of fixed bed biomass gasification

In recent years new emphasis has been placed on problems of the environmental aspects of waste disposal, especially investigating alternatives to landfill, sea dumping and incineration. There is also a strong emphasis on clean, economic and efficient processes for electric power generation. These two topics may at first appear unrelated. Nevertheless, the technological advances are now such that a solution to both can be combined in a novel approach to power generation based on waste-derived fuels, including refuse-derived fuel (RDF) and sludge power (SP) by utilising a slagging gasifier and advance fuel technology (AFT). The most appropriate gasification technique for such waste utilisation is the British Gas/Lurgi (BGL) high pressure, fixed bed slagging gasifier where operation on a range of feedstocks has been well-documented. This gasifier is particularly amenable to briquette fuel feeding and, operating in an integrated gasification combined cycle mode (IGCC), is particularly advantageous. Here, the author details how this technology has been applied to Britain's first AFT-IGCC Power Station which is now under development at Fife Energy Ltd., in Scotland, the former British Gas Westfield Development Centre.