High-Throughput Characterization of Porous Materials Using Graphics Processing Units
نویسندگان
چکیده
منابع مشابه
High-Throughput Characterization of Porous Materials Using Graphics Processing Units.
We have developed a high-throughput graphics processing unit (GPU) code that can characterize a large database of crystalline porous materials. In our algorithm, the GPU is utilized to accelerate energy grid calculations, where the grid values represent interactions (i.e., Lennard-Jones + Coulomb potentials) between gas molecules (i.e., CH4 and CO2) and materials' framework atoms. Using a paral...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2012
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct200787v