An Investigation of a Novel Parallel Computation Scheme Designed for a Simulation of Amino-Acid Leaking Problem inside α-Al2O3 Nano-Channels

Jun Feng Lu; Hao Zhang; Wei Fan

doi:10.4028/www.scientific.net/AMM.275-277.607

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 275-277An Investigation of a Novel Parallel Computation...

An Investigation of a Novel Parallel Computation Scheme Designed for a Simulation of Amino-Acid Leaking Problem inside α-Al₂O₃ Nano-Channels

Abstract:

Hemodialysis is a process to clean the metabolic wastes inside human body. Our previous researches on this topic fundamentally used contemporary numerical methods (such as CFD (computational fluid dynamics), MD (molecular dynamics), etc.) to study the ultra-filtration properties and made several progresses. However, our step-forward MD study on amino-acid leaking problem which natively exists during the hemodialysis process makes the numeral calculations more complicated. To control the heavy computation load during MD simulation, in this paper, a novel parallel domain separation scheme is proposed and its optimization method is further discussed. The unique feature of this scheme is that it introduces fibers as well as "compute shaders" into the parallel computation architecture. And the further application of this parallel scheme could form a new concept of MD simulation.

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Periodical:

Applied Mechanics and Materials (Volumes 275-277)

Pages:

607-611

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.275-277.607

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Online since:

January 2013

Authors:

Jun Feng Lu, Hao Zhang, Wei Fan

Keywords:

Amino Acid, MD Simulation, Nano-Channels, Parallel Computation, Water Cluster

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