Toward computational design of chemical reactions with reaction phase diagram

2021 ◽  
Author(s):  
Chenxi Guo ◽  
Xiaoyan Fu ◽  
Jun Long ◽  
Huan Li ◽  
Gangqiang Qin ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Chemical Reactions ◽  
Computational Design ◽  
Reaction Phase

Toward Computational Design of Catalysts for CO2 Selective Reduction via Reaction Phase Diagram Analysis

2019 ◽  
Vol 2 (3) ◽  
pp. 1800200 ◽  
Author(s):  
Mengru Han ◽  
Xiaoyan Fu ◽  
Ang Cao ◽  
Chenxi Guo ◽  
Wei Chu ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Selective Reduction ◽  
Computational Design ◽  
Reaction Phase ◽  
Diagram Analysis

Artificial Enzymes bringing together Computational Design and Directed Evolution

2021 ◽  
Author(s):  
Beatriz de Pina Mariz ◽  
Sara S Carvalho ◽  
Iris Batalha ◽  
Ana Sofia Pina
Keyword(s):  
Directed Evolution ◽  
Chemical Reactions ◽  
Computational Design ◽  
Industrial Processes ◽  
Artificial Enzymes ◽  
Ancient Times

Enzymes are proteins that catalyse chemical reactions and, as such, have been widely used to facilitate a variety of natural and industrial processes, dating back to ancient times. In fact,...

scholarly journals Computational design of CO-tolerant Pt3M anode electrocatalysts for proton-exchange membrane fuel cells

2019 ◽  
Vol 21 (7) ◽  
pp. 4046-4052 ◽  
Author(s):  
Yulu Liu ◽  
Zhiyao Duan ◽  
Graeme Henkelman
Keyword(s):  
Phase Diagram ◽  
Fuel Cells ◽  
Co Oxidation ◽  
Proton Exchange Membrane ◽  
Computational Design ◽  
Proton Exchange ◽  
Surface Phase ◽  
Anode Electrocatalysts ◽  
Exchange Membrane

Surface phase diagram for Pt3Mo indicating suitable conditions for CO oxidation.

Calculation and Plot of Predominance Area Phase Diagram for Cu-S-O Ternary System

2012 ◽  
Vol 503-504 ◽  
pp. 390-395
Author(s):  
Shang Yong Li ◽  
Yuan Hu ◽  
Gang Xie ◽  
Jun Han Li
Keyword(s):  
Phase Diagram ◽  
Phase Equilibrium ◽  
Physical Properties ◽  
Chemical Reactions ◽  
Phase Point ◽  
Two Phase ◽  
Clear Physical Meaning ◽  
Three Phase ◽  
Calculated Model ◽  
Phase Equilibrium Line

The typical chemical reactions of metal were analyzed in this paper, and the two-phase equilibrium line calculated model was obtained. By use of the physical properties database, the design of chemical reactions and the compounds were to be determined. Through the calculating the two-phase point and three-phase point ,the predominance area phase diagram algorithm based on the physical properties database was formed, which has clear physical meaning and accuracy calculation result, and also whose result was consistent with that of the literature.

Pressure, Temperature Reaction Phase Diagram for Ammonium Dinitramide

1996 ◽  
Vol 100 (8) ◽  
pp. 3248-3251 ◽  
Author(s):  
T. P. Russell ◽  
G. J. Piermarini ◽  
S. Block ◽  
P. J. Miller
Keyword(s):  
Phase Diagram ◽  
Temperature Reaction ◽  
Ammonium Dinitramide ◽  
Reaction Phase

Synthesis of Fullerene-like WS2 Nanoparticles in a Particulately Fluidized Bed: Kinetics and Reaction Phase Diagram

2014 ◽  
Vol 53 (2) ◽  
pp. 592-600 ◽  
Author(s):  
Jun Li ◽  
Tian Ma ◽  
Li Zhou ◽  
Tao Zhang ◽  
Qingshan Zhu ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Fluidized Bed ◽  
Reaction Phase

Pressure/Temperature and Reaction Phase Diagram for Dinitro Azetidinium Dinitramide

1997 ◽  
Vol 101 (18) ◽  
pp. 3566-3570 ◽  
Author(s):  
T. P. Russell ◽  
G. J. Piermarini ◽  
P. J. Miller
Keyword(s):  
Phase Diagram ◽  
Reaction Phase

Mathematical Modeling of the Solid Phase Sintering of Ti and Cu Powders in the Controlled Heating Conditions

2014 ◽  
Vol 1040 ◽  
pp. 500-503
Author(s):  
Svetlana N. Sorokova
Keyword(s):  
Mathematical Modeling ◽  
Phase Diagram ◽  
Temperature Distribution ◽  
Chemical Reactions ◽  
Solid Phase ◽  
Two Dimensional ◽  
Dimensional Model ◽  
Synthesis Conditions ◽  
Two Dimensional Model ◽  
Thermal Phenomena

Two-dimensional model of sintering Ti and Cu powders substrate under controlled heating, taking into account the kinetic and thermal phenomena are proposed and studied. The base is ceramic. The system of chemical reactions is written according to the phase diagram of Ti-Cu. The model takes into account that the chemical reactions are slowed layer product. The problem is solved numerically. The temperature distribution and concentration of elements or compounds at different times for different synthesis conditions are determined. It is shown that at any process organization the synthesized material becomes chemically heterogeneous.

scholarly journals Breakthroughs in computational design methods open up new frontiers for de novo protein engineering

2021 ◽  
Vol 34 ◽  
Author(s):  
Ben A Meinen ◽  
Christopher D Bahl
Keyword(s):  
Protein Engineering ◽  
Chemical Reactions ◽  
Protein Design ◽  
De Novo ◽  
Computational Design ◽  
Design Methods ◽  
Computational Protein Design ◽  
The Past ◽  
New Methods ◽  
De Novo Protein Design

Abstract Proteins catalyze the majority of chemical reactions in organisms, and harnessing this power has long been the focus of the protein engineering field. Computational protein design aims to create new proteins and functions in silico, and in doing so, accelerate the process, reduce costs and enable more sophisticated engineering goals to be accomplished. Challenges that very recently seemed impossible are now within reach thanks to several landmark advances in computational protein design methods. Here, we summarize these new methods, with a particular emphasis on de novo protein design advancements occurring within the past 5 years.

Unconventional Reaction Phase Diagram for the Penetration Etching/Growth of Graphene Adlayers

2021 ◽  
Author(s):  
Changqing Shen ◽  
Bojun Wang ◽  
Yumeng Chen ◽  
Richard C. Stehle ◽  
Binjie Zheng ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Reaction Phase
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