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Combining experimental analyses and molecular dynamics simulations in impurity removal at the Si/slag interface
期刊论文
METALLURGICAL RESEARCH & TECHNOLOGY, 2023, 卷号: 120, 期号: 4, 页码: 11
作者:
Liu, Yubao
;
Guo, Yibo
;
Li, Yaqiong
;
Liu, Yao
;
Fu, Jie
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2023/12/13
Impurity removal
slag refining
interface reaction
MD simulation
Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics
期刊论文
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 2021, 卷号: 155, 页码: 11
作者:
Zheng, Mo
;
Li, Xiaoxia
;
Guo, Li
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2021/08/31
Char
soot precursors
Secondary reactions
Large-scale ReaxFF MD simulation
Tar radicals
Competitive reactions
Crystallography-guided discovery of carbazole-based retinoic acid-related orphan receptor gamma-t (ROR gamma t) modulators: insights into different protein behaviors with "short" and "long" inverse agonists
期刊论文
ACTA PHARMACOLOGICA SINICA, 2020, 页码: 11
作者:
Yu, Ming-cheng
;
Yang, Feng
;
Ding, Xiao-yu
;
Sun, Nan-nan
;
Jiang, Zheng-yuan
收藏
  |  
浏览/下载:88/0
  |  
提交时间:2020/12/24
RORγ
t
cocrystal structures
MD simulation
“
short”
inverse agonists
agonists
“
long”
inverse agonists
Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments
期刊论文
FUEL, 2020, 卷号: 268, 页码: 12
作者:
Zheng, Mo
;
Pan, Yang
;
Wang, Ze
;
Li, Xiaoxia
;
Guo, Li
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2020/05/21
Coal pyrolysis
SVUV-PIMS
ReaxFF MD simulation
Py-GC/MS
Reaction pathways
Molecular dynamics simulation revealed the intrinsic conformational change of cellular inhibitor of apoptosis protein-1
期刊论文
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020, 卷号: 38, 期号: 4, 页码: 975-984
作者:
Xu, Heng
;
Tang, Zhengkuan
;
Zuo, Yu
;
Xiong, Fengmin
;
Chen, Kaixian
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  |  
浏览/下载:50/0
  |  
提交时间:2020/07/01
cIAP1
dimerization
conformational change
MD simulation
Revealing the Positive Binding Cooperativity Mechanism between the Orthosteric and the Allosteric Antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations
期刊论文
ACS CHEMICAL NEUROSCIENCE, 2020, 卷号: 11, 期号: 4, 页码: 628-637
作者:
An, Xiaoli
;
Bai, Qifeng
;
Bing, Zhitong
;
Liu, Hongli
;
Zhang, Qianqian
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2022/01/18
CC chemokine receptor 2
orthosteric antagonist
allosteric antagonist
binding cooperativity
metadynamics simulation
Gaussian accelerated MD simulation
Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation
期刊论文
FUEL, 2019, 卷号: 253, 页码: 910-920
作者:
Zheng, Mo
;
Li, Xiaoxia
;
Wang, Meijun
;
Guo, Li
收藏
  |  
浏览/下载:64/0
  |  
提交时间:2019/09/03
Low-rank coal pyrolysis
Tar products
ReaxFF MD simulation
Dynamic profile
Detailed structure
Unusual photorheological properties of TiO2 nanoparticle suspensions under UV light irradiation
期刊论文
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2019, 卷号: 52, 页码: 275301
作者:
Jin, JY
;
Wang, X
;
Hu, SW
;
Geng, JF
;
Jing, DW
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/11/19
nanoparticle suspensions
viscosity
UV illumination
photorheological phenomenon
MD simulation
Molecular dynamics simulation and experimental verification for bonding formation of solid-state TiO2 nano-particles induced by high velocity collision
期刊论文
Ceramics International, 2019, 卷号: 45, 页码: 4700-4706
作者:
Yao, Hai-Long
;
Yang, Guan-Jun
;
Li, Chang-Jiu
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  |  
浏览/下载:36/0
  |  
提交时间:2019/11/19
Atomic displacement
Chemical bondings
Compressive pressure
High velocity collisions
MD simulation
Molecular dynamics simulations
Nano ceramic particles
Particle deformation
Thermodynamic mechanism of selective cocrystallization explored by MD simulation and phase diagram analysis
期刊论文
AIChE Journal, 2019, 卷号: Vol.65 No.5
作者:
Wang, N.a
;
Huang, X.a,b
;
Gong, H.b,c
;
Zhou, Y.a,b
;
Li, X.a
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/11/26
cresol isomers
MD simulation
selective cocrystallization
solvation free energies
thermodynamic mechanism
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