Molecular Model Construction of Low-Quality Coal and Molecular Simulation of Chemical Bond Energy Combined with Materials Studio

2021 ◽  
Author(s):  
Hongwei Yan ◽  
Baisheng Nie ◽  
Chao Peng ◽  
Peijun Liu ◽  
Xiaotong Wang ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Chemical Bond ◽  
Bond Energy ◽  
Molecular Model ◽  
Model Construction ◽  
Materials Studio

Molecular simulation and modelisation of methane/ethane mixtures adsorption onto a microporous molecular model of kerogen under typical reservoir conditions

2014 ◽  
Vol 197 ◽  
pp. 194-203 ◽  
Author(s):  
Julien Collell ◽  
Guillaume Galliero ◽  
François Gouth ◽  
François Montel ◽  
Magali Pujol ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Molecular Model ◽  
Reservoir Conditions

Nano-Process of SiC Ceramics by Molecular Simulation

2011 ◽  
Vol 189-193 ◽  
pp. 3097-3102 ◽  
Author(s):  
Guo Zhi Liu ◽  
Ke Zhang ◽  
Yu Lan Tang ◽  
Hong Sun ◽  
Hai Yan Gao
Keyword(s):  
Kinetic Energy ◽  
Molecular Simulation ◽  
Molecular Model ◽  
Cutting Speed ◽  
Chemical Properties ◽  
Cutting Depth ◽  
Sic Ceramics ◽  
Ultra Precision ◽  
Physical And Chemical ◽  
And Chemical Properties

SiC ceramics have been widely used in a variety of areas due to the excellent physical and chemical properties. However, the process of SiC ceramics is difficult and high-cost, molecular simulation is an effective and feasible method to study the nano-process of SiC ceramics. In this paper, a molecular model is presented to simulate the stress and energy in the nano-cutting of SiC ceramics. The influences of the cutting depth and cutting speed on the kinetic energy and potential are analyzed. The results show that potential energy increases with the decrease of the cutting depth. Kinetic energy increases with the increase of the cutting speed. The results are very helpful for improvement the level of ultra-precision processing and nano-processing of brittle ceramics.

Electrochemical oxidation of H2 catalyzed by ruthenium hydride complexes bearing P2N2 ligands with pendant amines as proton relays

2014 ◽  
Vol 7 (11) ◽  
pp. 3630-3639 ◽  
Author(s):  
Tianbiao Liu ◽  
Mary Rakowski DuBois ◽  
Daniel L. DuBois ◽  
R. Morris Bullock
Keyword(s):  
Electrochemical Oxidation ◽  
Chemical Bond ◽  
Bond Energy ◽  
Diphosphine Ligands ◽  
Ruthenium Hydride ◽  
Hydride Complexes ◽  
New Class ◽  
Oxidation Of H2

A new class of Ru electrocatalysts containing P2N2 diphosphine ligands with pendant amines converts the chemical bond energy of H2 to electricity.

scholarly journals Characterization of coal-based fulvic acid and the construction of a fulvic acid molecular model

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5468-5477 ◽  
Author(s):  
Guan-qun Gong ◽  
Xin Yuan ◽  
Ying-jie Zhang ◽  
Ya-jun Li ◽  
Wei-xin Liu ◽  
...  
Keyword(s):  
Fulvic Acid ◽  
Molecular Model ◽  
Scientific Basis ◽  
Applied Science ◽  
Model Construction

Fulvic acid (FA) is composed of many molecular units with similar characteristic structures. The characterization and molecular model construction of coal-based FA is the key for the scientific basis and applied science of FA.

scholarly journals Molecular Model Construction and Evaluation of Jincheng Anthracite

ACS Omega ◽  
2020 ◽  
Vol 5 (19) ◽  
pp. 10663-10670
Author(s):  
Guochao Yan ◽  
Gang Ren ◽  
Longjian Bai ◽  
Jianping Feng ◽  
Zhiqiang Zhang
Keyword(s):  
Molecular Model ◽  
Model Construction

A study on the photocatalytic sterilization performance and mechanism of Fe-SnO2/g-C3N4 heterojunction materials

2020 ◽  
Vol 44 (22) ◽  
pp. 9456-9465
Author(s):  
Xin Chen ◽  
Qing Wang ◽  
Jing Tian ◽  
Yuanyuan Liu ◽  
Yiding Wang ◽  
...  
Keyword(s):  
Chemical Bond ◽  
Bond Energy ◽  
Biochemical Reaction ◽  
Reaction Energy ◽  
Sterilization Mechanism ◽  
Performance And Mechanism

From the perspective of the biochemical reaction energy and chemical bond energy, the Z-scheme charge sterilization mechanism was enriched and perfected.

Model construction of the macromolecular structure of Yanzhou Coal and its molecular simulation

2011 ◽  
Vol 39 (7) ◽  
pp. 481-488 ◽  
Author(s):  
Jian-hua XIANG ◽  
Fan-gui ZENG ◽  
Hu-zhen LIANG ◽  
Bei-lei SUN ◽  
Li ZHANG ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Model Construction ◽  
Macromolecular Structure
Sign in / Sign up

Export Citation Format

Share Document