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INDEEDopt:a deep learning-based ReaxFF parameterization framework

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npj computational Materials 2021年第1期7卷 610-618页

作者： Mert Y.Sengul Yao Song Nadire Nayir Yawei Gao Ying Hung tirthankar Dasgupta adri c.t.van duin Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity ParkPAUSA Department of Statistics and Biostatistics Rutgers UniversityNew BrunswickNJUSA Department of Mechanical Engineering The Pennsylvania State UniversityUniversity ParkPAUSA Department of Physics Karamanoglu Mehmetbey UniversityKaramanTurkey two-Dimensional crystal consortium(2Dcc) Materials Research InstituteThe Pennsylvania State UniversityUniversity ParkPAUSA

Empirical interatomic potentials require optimization of force field parameters to tune interatomic interactions to mimic ones obtained by quantum chemistry-based *** optimization of the parameters is complex and requires the development of new ***,we propose an INitial-DEsign Enhanced Deep learning-based OPtimization(INDEEDopt)framework to accelerate and improve the quality of the ReaxFF *** procedure starts with a Latin Hypercube Design(LHD)algorithm that is used to explore the parameter landscape *** LHD passes the information about explored regions to a deep learning model,which finds the minimum discrepancy regions and eliminates unfeasible regions,and constructs a more comprehensive understanding of physically meaningful parameter *** demonstrate the procedure here for the parameterization of a nickel–chromium binary force field and a tungsten–sulfide–carbon–oxygen–hydrogen quinary force *** show that INDEEDopt produces improved accuracies in shorter development time compared to the conventional optimization method.

关键词： optimization chromium nickel

A computational framework for guiding the MOcVD-growth of wafer-scale 2D materials

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npj computational Materials 2022年第1期8卷 2300-2307页

作者： Kasra Momeni Yanzhou Ji Nadire Nayir Nuruzzaman Sakib Haoyue Zhu Shiddartha Paul tanushree H.choudhury Sara Neshani adri c.t.van duin Joan M.Redwing Long-Qing chen Department of Mechanical Engineering The University of AlabamaTuscaloosa35487ALUSA Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity Park16802PAUSA Department of Mechanical Engineering Pennsylvania State UniversityUniversity Park16802PAUSA 2-Dimensional crystal consortium(2Dcc)Materials Innovation Platform Materials Research InstituteThe Pennsylvania State UniversityUniversity ParkPA16802USA Department of Physics Karamanoglu Mehmetbey UniversityKaraman70000Turkey Department of Electrical Engineering The University of AlabamaTuscaloosa35487ALUSA

Reproducible wafer-scale growth of two-dimensional(2D)materials using the chemical Vapor Deposition(cVD)process with precise control over their properties is challenging due to a lack of understanding of the growth mechanisms spanning over several length scales and sensitivity of the synthesis to subtle changes in growth conditions.A multiscale computational framework coupling computational Fluid Dynamics(cFD),Phase-Field(PF),and reactive Molecular Dynamics(MD)was developed–called the cPM model–and experimentally *** between theoretical predictions and thorough experimental measurements for a Metal-Organic cVD(MOcVD)-grown WSe_(2)model material revealed the full power of this computational ***-area uniform 2D materials are synthesized via MOcVD,guided by computational *** developed computational framework provides the foundation for guiding the synthesis of wafer-scale 2D materials with precise control over the coverage,morphology,and properties,a critical capability for fabricating electronic,optoelectronic,and quantum computing devices.

关键词： MOcVD precise synthesis

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初始碳烟颗粒形成的反应分子动力学模拟

工程热物理学报 2017年第5期38卷 1087-1091页

作者：毛倩罗开红 van duin adri c.t. 清华大学燃烧能源中心和热科学与动力工程教育部重点实验室北京100084 英国伦敦大学学院机械工程系美国宾夕法尼亚州立大学机械与核能工程系宾夕法尼亚州16802

本文采用ReaxFF反应分子动力学模拟的方法研究了温度对PAH生成初始碳烟颗粒的路径的影响。低温时(400 K),PAH单体分子通过物理成核的方式形成初始碳烟颗粒。中等温度时(1600 K),PAH只能形成二聚物或三聚物,无法发生从气相单体到固相碳... 详细信息

本文采用ReaxFF反应分子动力学模拟的方法研究了温度对PAH生成初始碳烟颗粒的路径的影响。低温时(400 K),PAH单体分子通过物理成核的方式形成初始碳烟颗粒。中等温度时(1600 K),PAH只能形成二聚物或三聚物,无法发生从气相单体到固相碳烟颗粒的转变。当温度升高到2500 K,PAH通过化学成核形成碳烟颗粒,PAH分子首先分解形成碳链分子,碳链分子相互链接进一步形成富勒烯结构的碳烟颗粒。

关键词：多环芳烃(PAH) 碳烟成核 ReaxFF 分子动力学模拟(MD)

the ReaxFF reactive force-field: development, applications and future directions

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npj computational Materials 2016年第1期2卷 202-215页

作者： thomas P Senftle Sungwook Hong Md Mahbubul Islam Sudhir B Kylasa Yuanxia Zheng Yun Kyung Shin chad Junkermeier Roman Engel-Herbert Michael J Janik Hasan Metin Aktulga toon Verstraelen Ananth Grama adri ct van duin Department of chemical Engineering Pennsylvania State UniversityUniversity ParkPAUSA Department of Mechanical and Nuclear Engineering Pennsylvania State UniversityUniversity ParkPAUSA Department of computer Science and Engineering PurdueWest LafayetteINUSA Department of Materials Science and Engineering Pennsylvania State UniversityUniversity ParkPAUSA Department of computer Science and Engineering Michigan State UniversityEast LansingMIUSA center for Molecular Modeling(cMM) Ghent UniversityZwijnaardeBelgium

the reactive force-field(ReaxFF)interatomic potential is a powerful computational tool for exploring,developing and optimizing material *** based on the principles of quantum mechanics(QM),while offering valuable theoretical guidance at the electronic level,are often too computationally intense for simulations that consider the full dynamic evolution of a ***,empirical interatomic potentials that are based on classical principles require significantly fewer computational resources,which enables simulations to better describe dynamic processes over longer timeframes and on larger *** methods,however,typically require a predefined connectivity between atoms,precluding simulations that involve reactive *** ReaxFF method was developed to help bridge this *** the gap from the classical side,ReaxFF casts the empirical interatomic potential within a bond-order formalism,thus implicitly describing chemical bonding without expensive QM *** article provides an overview of the development,application,and future directions of the ReaxFF method.

关键词： properties directions bonding

Using Ionic Liquid for Low temperature cH Bond Activation

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Using Ionic Liquid for Low Temperature CH Bond Activation

Multiscale computational understanding and growth of 2D materials:a review

第四届中美化学工程会议和第三届中日化工研讨会合并的三边化学工程大会

作者： adri van duin Roy Periana William A. Goddard california Institute of technology USA University of Southern california USA

Fossil fuels provide the energy and materials required by modern civilization;however, the current processes in petroleum refinery are all under high temperature condition(>500℃) which lead to low energy efficiency, ...

tract>Fossil fuels provide the energy and materials required by modern civilization;however, the current processes in petroleum refinery are all under high temperature condition(>500℃) which lead to low energy efficiency, high capital cost and high emission. the most important issue of hydrocarbon conversion to process at such high temperature is the relative high bond strength of cH bonds of alkanes. the development of Low temperature, selective catalytic alkane cH bond activation(tically change the current petrochemical processes and could lead to a new paradigm in energy(such as low methane fuel cell), methane economy(use methane as hydrogen source).

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来源： cnki会议评论

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npj computational Materials 2020年第1期6卷 1484-1501页

作者： Kasra Momeni Yanzhou Ji Yuanxi Wang Shiddartha Paul Sara Neshani Dundar E.Yilmaz Yun Kyung Shin Difan Zhang Jin-Wu Jiang Harold S.Park Susan Sinnott adri van duin Vincent crespi Long-Qing chen Mechanical Engineering Department Louisiana Tech UniversityRustonLA 71272USA Department of Mechanical Engineering University of AlabamaTuscaloosaALUSA Institute for Micromanufacturing Louisiana Tech UniversityRustonLAUSA Materials Research Institute The Pennsylvania State UniversityUniversity ParkPA 16802USA Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity ParkPA 16802USA 2-Dimensional crystal consortium The Pennsylvania State UniversityUniversity ParkPA 16802USA Department of Physics The Pennsylvania State UniversityUniversity ParkPA 16802USA Department of Electrical Engineering Iowa State UniversityAmesIA 50010USA Mechanical Engineering Department The Pennsylvania State UniversityUniversity ParkPA 16802USA Shanghai Institute of Applied Mathematics and Mechanics Shanghai Key Laboratory of Mechanics in Energy EngineeringShanghai UniversityShanghai 200072China Department of Mechanical Engineering Boston UniversityBostonMA 02215USA Department of Engineering Science and Mechanics The Pennsylvania State UniversityUniversity ParkPA 16802USA Department of Mathematics The Pennsylvania State UniversityUniversity ParkPA 16802USA

the successful discovery and isolation of graphene in 2004,and the subsequent synthesis of layered semiconductors and heterostructures beyond graphene have led to the exploding field of two-dimensional(2D)materials that explore their growth,new atomic-scale physics,and potential device *** review aims to provide an overview of theoretical,computational,and machine learning methods and tools at multiple length and time scales,and discuss how they can be utilized to assist/guide the design and synthesis of 2D materials beyond graphene.

关键词： synthesis utilized subsequent

Author correction: A computational framework for guiding the MOcVD-growth of wafer-scale 2D materials

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npj computational Materials 2022年第1期8卷 2392-2392页

作者： Kasra Momeni Yanzhou Ji Nadire Nayir Nuruzzaman Sakib Haoyue Zhu Shiddartha Paul tanushree H.choudhury Sara Neshani adri c.tvan duin Joan M.Redwing Long-Qing chen Department of Mechanical Engineering The University of Alabama Tuscaloosa 35487 AL USA Department of Materials Science and Engineering The Pennsylvania State University University Park 16802 PA USA 2-Dimensional crystal consortium (2Dcc) Materials Innovation Platform Materials Research Institute The Pennsylvania State University University Park PA 16802 USA Department of Mechanical Engineering Pennsylvania State University University Park 16802 PA USA Department of Physics Karamanoglu Mehmetbey University Karaman 70000 Turkey Department of Electrical Engineering The University of Alabama Tuscaloosa 35487 AL USA

In this article the author name Nuruzzaman Sakib was incorrectly written as Nurruzaman *** original article has been corrected.

关键词： MOcVD wafer corrected