Molecular dynamics investigation on the gasification of a coal particle in supercritical water

TL;DR: In this paper , a review of the state-of-the-art advances in the pyrolysis process of coal, biomass, polymer and fuel at molecular level is presented.

TL;DR: In this article , the authors reviewed the recent research progress on various coal gasification techniques in terms of their gasifiers, process parameters (such as coal type, temperature, pressure, gasification agents, catalysts etc.), advantages, and challenges.

TL;DR: In this article, the effects of different reaction parameters on the decomposition of polyvinylidene fluoride (PVDF) in supercritical water were analyzed by the molecular dynamics (MD) method.

TL;DR: Several biomass hydrothermal conversion processes are in development or demonstration as mentioned in this paper, which are generally lower temperature (200-400 °C) reactions which produce liquid products, often called bio-oil or bio-crude.

TL;DR: The current status of biomass gasification in near and supercritical water (SCWG) is reviewed in this article, where two approaches for SCWG are compared: low-temperature catalytic gasification, which employs reaction temperature ranging from 350 to 600 °C, and gasifies the feedstock with the aid of metal catalysts.

TL;DR: Between 1942 and 2010 there were >134 proposed molecular level representations (models) of coal, and while they spanned the rank range, bituminous representations are the bulk, with far fewer lignite, and very few subbituminous or anthracite representations.

TL;DR: This critical review covers the application of computer simulations, including quantum calculations (ab initio and DFT), grand canonical Monte-Carlo simulations, and molecular dynamics simulations, to the burgeoning area of the hydrogen storage by metal- organic frameworks and covalent-organic frameworks.