新材料,石油炼制,石油化工,精细化工

理论与计算化学，分子模拟，力场方法

Force Field;Molecular Dynamics;Hydrogen Storage;Molecular Simulation;Force Fields;Surfactants;Porous Materials;Ab Initio;Self-assembly;Adsorption

1. An Ab Initio CFF93 All-Atom Force Field for Polycarbonates
H SUN; SJ MUMBY; JR MAPLE; AT HAGLER
Journal of the American Chemical Society, 1994

2. COMPASS II: Extended Coverage for Polymer and Drug-Like Molecule Databases.
Huai Sun; Zhao Jin; Chunwei Yang; Reinier L. C. Akkermans; Struan H. Robertson; Neil A. Spenley; Simon Miller; Stephen M. Todd
Journal of Molecular Modeling, 2016

3. Ab-Initio Calculations and Force-Field Development for Computer-Simulation of Polysilanes
H SUN
MACROMOLECULES, 1995

4. Computer Simulations of Poly(Ethylene Oxide): Force Field, Pvt Diagram and Cyclization Behaviour
D Rigby; H Sun; BE Eichinger
POLYMER INTERNATIONAL, 1997

5. Molecular Modeling of Energetic Materials: the Parameterization and Validation of Nitrate Esters in the Compass Force Field
SW Bunte; H Sun
JOURNAL OF PHYSICAL CHEMISTRY B, 2000

6. ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials
Lianchi Liu; Yi Liu; Sergey V. Zybin; Huai Sun; William A. Goddard
The Journal of Physical Chemistry A, 2011

7. Force Field for Computation of Conformational Energies, Structures, and Vibrational Frequencies of Aromatic Polyesters.
H SUN
Journal of Computational Chemistry, 1994

8. Polysiloxanes: ab initio force field and structural, conformational and thermophysical properties
Huai Sun; David Rigby
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1997

9. Π–π Interaction of Aromatic Groups in Amphiphilic Molecules Directing for Single-Crystalline Mesostructured Zeolite Nanosheets
Dongdong Xu; Yanhang Ma; Zhifeng Jing; Lu Han; Bhupendra Singh; Ji Feng; Xuefeng Shen; Fenglei Cao; Peter Oleynikov; Huai Sun; Osamu Terasaki; Shunai Che
Nature Communications, 2014

10. Development and Validation of Compass Force Field Parameters for Molecules with Aliphatic Azide Chains
MJ McQuaid; H Sun; D Rigby
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2004

1. 一种数显式蜗杆行程测量装置
宿迁学院
张旭; 葛海浪; 邱义臻; 孙淮; 杨雪; 田野
公开日期: 2018-11-23 申请日期: 2018-04-02 公开号: CN208139984U

2. 一种高效率的水泥压浆机
江苏成盛交通工程有限公司
周留清; 吴军; 孙淮; 张红卫; 成从霞; 蔡娜
公开日期: 2017-09-01 申请日期: 2017-01-03 公开号: CN206455806U

3. Method and expert system of molecular mechanics force fields for computer simulation of molecular systems
SUN HUAI
SUN HUAI
公开日期: 2004-08-31 申请日期: 2002-04-16 公开号: US6785665B2

4. Method and expert system of molecular mechanics force fields for computer simulation of molecular systems
SUN HUAI
公开日期: 2003-10-16 申请日期: 2002-04-16 公开号: US2003195734A1

5. 立方角片模具及其制备方法
SUN HUAI
HUAI SUN
公开日期: 2003-04-16 申请日期: 1998-06-12 公开号: CN1105637C

6. Luminous wheel hub cover for car
SUN HUAI
HUAI SUN
公开日期: 1995-02-01 申请日期: 1993-08-19 公开号: CN2188498Y

1. 创制新一代可迁移、可扩展分子力场的基础研究
立项时间: 2005-2007 项目经费：210000

2. 用分子模拟预测表面活性剂表面浓度的方法研究
立项时间: 2012-2015 项目经费：610000

3. 第四届分子模拟国际大会
立项时间: 2016-2016 项目经费：40000

4. 开发可迁移的适用于软材料的粗粒化力场
立项时间: 2017-2020 项目经费：660000

5. 模拟溶液化学反应的副本交换反应动力学方法（RE-RMD）
立项时间: 2015-2018 项目经费：960000

6. 基于反应力场的反应构型有偏蒙特卡罗（RCBMC）方法
立项时间: 2011-2013 项目经费：340000

7. 高通量分子模拟驱动机器学习预测分子热力学和输运性质的算法、软件和数据库
立项时间: 2020-2023

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