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HULU:A unified Monte Carlo framework for adsorption simulations with machine learning potentials

Xitai Cai Yuxun Wu Libo Li Lijun Liao Penghua Ying Yanying Wei

Nano Research2026，Vol.19Issue(4)：P.1070-1079,10.

Nano Research2026，Vol.19Issue(4)：P.1070-1079,10.DOI:10.26599/NR.2026.94908548

HULU:A unified Monte Carlo framework for adsorption simulations with machine learning potentials

Xitai Cai ¹Yuxun Wu ¹Libo Li ¹Lijun Liao ¹Penghua Ying ²Yanying Wei¹

作者信息

1. School of Chemistry and Chemical Engineering,Guangdong Provincial Key Lab of Green Chemical Product Technology,State Key Laboratory of Advanced Papermaking and Paper-based Materials,South China University of Technology,Guangzhou 510640,China
2. Laboratory for multiscale mechanics and medical science,SV LAB,School of Aerospace,Xi’an Jiaotong University,Xi’an 710049,China Department of Physical Chemistry,School of Chemistry,Tel Aviv University,Tel Aviv 6997801,Israel
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摘要

关键词

adsorption simulation/grand canonical Monte Carlo/Widom insertion/machine learning potentials/nanoporous materials

分类

化学化工

引用本文复制引用

Xitai Cai,Yuxun Wu,Libo Li,Lijun Liao,Penghua Ying,Yanying Wei..HULU:A unified Monte Carlo framework for adsorption simulations with machine learning potentials[J].Nano Research,2026,19(4):P.1070-1079,10.

基金项目

the National Natural Science Foundation of China(No.U23A20115) （No.U23A20115）

Science and Technology Key Project of Guangdong Province(No.2025B0101060003) （No.2025B0101060003）

the Natural Science Foundation of Guangdong Province(Nos.2024A1515012725 and 2024A1515012724) （Nos.2024A1515012725 and 2024A1515012724）

Guangzhou Municipal Science and Technology Project(No.2024A04J6251) （No.2024A04J6251）

State Key Laboratory of Advanced Papermaking and Paper-based Materials(Nos.2024ZD03 and 2025PT02) （Nos.2024ZD03 and 2025PT02）

Fundamental Research Funds for the Central Universities(No.2025ZYGXZR023) （No.2025ZYGXZR023）

the National Natural Science Foundation of China(No.22078104) （No.22078104）

supported by the Open Source Supercomputing Center of S-A-I. （）

Nano Research

ISSN：1998-0124

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