在图形理论动力蒙特卡洛模拟中加速检测吸附剂侧面相互作用

Raz L Benson1, Sai Sharath Yadavalli1, Michail Stamatakis1

  • 1Department of Chemical Engineering, University College London, Torrington Place, London WC1E 7JE, U.K.

PubMed
概括

新的算法加速了用于催化剂发现的动力蒙特卡洛 (KMC) 模拟. 集成到Zacros中的RI算法显著加快了涉及复杂吸附物相互作用的计算,从而实现了更高效的异质催化剂设计.

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