Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

The boundary layer equations for plane, incompressible, and steady flow are 

$$\matrix{ {u{{\partial u} \over {\partial x}} + v{{\partial u} \over {\partial y}} = - {1 \over \varrho }{{\partial p} \over {\partial x}} + v{{{\partial ^2}u} \over {\partial {y^2}}},} \cr {0 = {{\partial p} \over {\partial y}},} \cr {{{\partial u} \over {\partial x}} + {{\partial v} \over {\partial y}} = 0.} \cr }$$

Boundary Layer Theory

and Fuels Changzhi Li,† Xiaochen Zhao,† Aiqin Wang,† George W. Huber,†,‡ and Tao Zhang*,† †State Key Laborotary of Catalysis, iChEM (Collaborative Innovation Center of Chemistry for Energy Materials), Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China ‡Department of Chemical and Biological Engineering, University of WisconsinMadison, Madison, Wisconsin 53706, United States

Catalytic Transformation of Lignin for the Production of Chemicals and Fuels

Lignocellulosic biomass is the most abundant and bio-renewable resource with great potential for sustainable production of chemicals and fuels. This critical review provides insights into the state-of the-art accomplishments in the chemocatalytic technologies to generate fuels and value-added chemicals from lignocellulosic biomass, with an emphasis on its major component, cellulose. Catalytic hydrolysis, solvolysis, liquefaction, pyrolysis, gasification, hydrogenolysis and hydrogenation are the major processes presently studied. Regarding catalytic hydrolysis, the acid catalysts cover inorganic or organic acids and various solid acids such as sulfonated carbon, zeolites, heteropolyacids and oxides. Liquefaction and fast pyrolysis of cellulose are primarily conducted over catalysts with proper acidity/basicity. Gasification is typically conducted over supported noble metal catalysts. Reaction conditions, solvents and catalysts are the prime factors that affect the yield and composition of the target products. Most of processes yield a complex mixture, leading to problematic upgrading and separation. An emerging technique is to integrate hydrolysis, liquefaction or pyrolysis with hydrogenation over multifunctional solid catalysts to convert lignocellulosic biomass to value-added fine chemicals and bio-hydrocarbon fuels. And the promising catalysts might be supported transition metal catalysts and zeolite-related materials. There still exist technological barriers that need to be overcome (229 references).

http://www.chtf.stuba.sk/~szolcsanyi/education/files/Chemia%20heterocyklickych%20zlucenin/Prednaska%207/Doplnkove%20studijne%20materialy/Hydroxymethylfurfural/Catalytic%20conversion%20of%20lignocellulosic%20biomass%20to%20fine%20chemicals%20and%20fuels.pdf

Catalytic conversion of lignocellulosic biomass to fine chemicals and fuels

There has been an enormous amount of research in recent years in the area of thermo-chemical conversion of biomass into bio-fuels (bio-oil, bio-char and bio-gas) through pyrolysis technology due to its several socio-economic advantages as well as the fact it is an efficient conversion method compared to other thermo-chemical conversion technologies. However, this technology is not yet fully developed with respect to its commercial applications. In this study, more than two hundred publications are reviewed, discussed and summarized, with the emphasis being placed on the current status of pyrolysis technology and its potential for commercial applications for bio-fuel production. Aspects of pyrolysis technology such as pyrolysis principles, biomass sources and characteristics, types of pyrolysis, pyrolysis reactor design, pyrolysis products and their characteristics and economics of bio-fuel production are presented. It is found from this study that conversion of biomass to bio-fuel has to overcome challenges such as understanding the trade-off between the size of the pyrolysis plant and feedstock, improvement of the reliability of pyrolysis reactors and processes to become viable for commercial applications. Further study is required to achieve a better understanding of the economics of biomass pyrolysis for bio-fuel production, as well as resolving issues related to the capabilities of this technology in practical application.

https://cyberleninka.org/article/n/1011788.pdf

Wen Li

Papers

TG study on pyrolysis of biomass and its three components under syngas

Characterization of low-temperature coal ash behaviors at high temperatures under reducing atmosphere

Hydrogen production by methane decomposition over coal char

Effect of SiO2/Al2O3 on fusion behavior of coal ash at high temperature

Effects of CaCO3 on slag flow properties at high temperatures