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

Global warming and climate change concerns have triggered global efforts to reduce the concentration of atmospheric carbon dioxide (CO2). Carbon dioxide capture and storage (CCS) is considered a crucial strategy for meeting CO2 emission reduction targets. In this paper, various aspects of CCS are reviewed and discussed including the state of the art technologies for CO2 capture, separation, transport, storage, leakage, monitoring, and life cycle analysis. The selection of specific CO2 capture technology heavily depends on the type of CO2 generating plant and fuel used. Among those CO2 separation processes, absorption is the most mature and commonly adopted due to its higher efficiency and lower cost. Pipeline is considered to be the most viable solution for large volume of CO2 transport. Among those geological formations for CO2 storage, enhanced oil recovery is mature and has been practiced for many years but its economical viability for anthropogenic sources needs to be demonstrated. There are growing interests in CO2 storage in saline aquifers due to their enormous potential storage capacity and several projects are in the pipeline for demonstration of its viability. There are multiple hurdles to CCS deployment including the absence of a clear business case for CCS investment and the absence of robust economic incentives to support the additional high capital and operating costs of the whole CCS process.

https://www.elsevier.com/__data/assets/pdf_file/0005/96980/Current-status-carbon-capture.pdf

An overview of current status of carbon dioxide capture and storage technologies

An introduction to heat transfer

Review of natural gas hydrates as an energy resource: Prospects and challenges ☆

A review on thermal and catalytic pyrolysis of plastic solid waste (PSW)

Dissolution Behavior of a CO2 Droplet at the CO2 Sequestration into Mid-Depth Sea.

Two color LIF measurement of pH distribution around a dissolving CO2 droplet

Gas Hydrate Nucleation and Growth in a Micro-Reactor: Effect of Individual Component Separated from the Crude Oil in the South China Sea

In the recent years, using CO2 injection into oil reservoirs to enhanced oil recovery (CO2-EOR) has attracted more and more attention from industry and laboratory experiment. The mass transfer and diffusion of CO2 in oil is one of the key parameters of displacement process. In this study, by employing nuclear magnetic resonance (NMR) and a nonlinear fitting equation, the effective diffusion coefficient is calculated quantitatively. It proved that the experimental apparatus and mathematical procedure employed in this study were reliable to investigate and calculate the diffusion coefficient. Three main conclusions were obtained from this study: (i) the effective diffusion coefficient increases as the initial pressure increases; (ii) the relationship between CO2 diffusion coefficient and pressure is nonlinear;(iii) the temperature effect on diffusion of CO2 in oil is obvious because of the reduction in oil viscosity.

/pdf/experimental-measurement-of-co2-diffusion-coefficient-in-tqv294en4q.pdf

Experimental Measurement of CO2 Diffusion Coefficient in Porous Media Using NMR Micro-Imaging

Pore-scale Displacement Mechanisms Investigation in CO2-brine-glass Beads System

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