scholarly journals Molecular Dynamics and Machine Learning in Catalysts

Catalysts ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 1129
Author(s):  
Wenxiang Liu ◽  
Yang Zhu ◽  
Yongqiang Wu ◽  
Cen Chen ◽  
Yang Hong ◽  
...  
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Large Scale ◽  
Reaction Force ◽  
Catalyst Design ◽  
Computer Hardware ◽  
Ab Initio Molecular Dynamics ◽  
Oxidation Reactions ◽  
Recent Developments ◽  
Promising Development

Given the importance of catalysts in the chemical industry, they have been extensively investigated by experimental and numerical methods. With the development of computational algorithms and computer hardware, large-scale simulations have enabled influential studies with more atomic details reflecting microscopic mechanisms. This review provides a comprehensive summary of recent developments in molecular dynamics, including ab initio molecular dynamics and reaction force-field molecular dynamics. Recent research on both approaches to catalyst calculations is reviewed, including growth, dehydrogenation, hydrogenation, oxidation reactions, bias, and recombination of carbon materials that can guide catalyst calculations. Machine learning has attracted increasing interest in recent years, and its combination with the field of catalysts has inspired promising development approaches. Its applications in machine learning potential, catalyst design, performance prediction, structure optimization, and classification have been summarized in detail. This review hopes to shed light and perspective on ML approaches in catalysts.

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Liqun Cao ◽  
Jinzhe Zeng ◽  
Mingyuan Xu ◽  
Chih-Hao Chin ◽  
Tong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Large Scale ◽  
Methane Combustion ◽  
Combustion Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Computational Time ◽  
Combustion Mechanism ◽  
Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

Evolution of Metastable Structures in Bimetallic Catalysts from Microscopy and Machine-Learning Molecular Dynamics

2020 ◽  
Author(s):  
Jin Soo Lim ◽  
Jonathan Vandermause ◽  
Matthijs A. van Spronsen ◽  
Albert Musaelian ◽  
Christopher R. O’Connor ◽  
...  
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Large Scale ◽  
Materials Science ◽  
Complete Characterization ◽  
Layer By Layer ◽  
Surface Restructuring ◽  
Metastable Structures ◽  
Mechanistic Investigation ◽  
Underlying Mechanisms

Restructuring of interface plays a crucial role in materials science and heterogeneous catalysis. Bimetallic systems, in particular, often adopt very different composition and morphology at surfaces compared to the bulk. For the first time, we reveal a detailed atomistic picture of the long-timescale restructuring of Pd deposited on Ag, using microscopy, spectroscopy, and novel simulation methods. Encapsulation of Pd by Ag always precedes layer-by-layer dissolution of Pd, resulting in significant Ag migration out of the surface and extensive vacancy pits. These metastable structures are of vital catalytic importance, as Ag-encapsulated Pd remains much more accessible to reactants than bulk-dissolved Pd. The underlying mechanisms are uncovered by performing fast and large-scale machine-learning molecular dynamics, followed by our newly developed method for complete characterization of atomic surface restructuring events. Our approach is broadly applicable to other multimetallic systems of interest and enables the previously impractical mechanistic investigation of restructuring dynamics.

A Review of Machine Learning and Data Mining Approaches for Business Applications in Social Networks

2013 ◽  
Vol 9 (1) ◽  
pp. 36-53
Author(s):  
Evis Trandafili ◽  
Marenglen Biba
Keyword(s):  
Machine Learning ◽  
Data Mining ◽  
Social Networks ◽  
Large Scale ◽  
Viral Marketing ◽  
Social Network Mining ◽  
Business Applications ◽  
Mining Community ◽  
Recent Developments ◽  
Analysis Of Social Networks

Social networks have an outstanding marketing value and developing data mining methods for viral marketing is a hot topic in the research community. However, most social networks remain impossible to be fully analyzed and understood due to prohibiting sizes and the incapability of traditional machine learning and data mining approaches to deal with the new dimension in the learning process related to the large-scale environment where the data are produced. On one hand, the birth and evolution of such networks has posed outstanding challenges for the learning and mining community, and on the other has opened the possibility for very powerful business applications. However, little understanding exists regarding these business applications and the potential of social network mining to boost marketing. This paper presents a review of the most important state-of-the-art approaches in the machine learning and data mining community regarding analysis of social networks and their business applications. The authors review the problems related to social networks and describe the recent developments in the area discussing important achievements in the analysis of social networks and outlining future work. The focus of the review in not only on the technical aspects of the learning and mining approaches applied to social networks but also on the business potentials of such methods.

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Liqun Cao ◽  
Jinzhe Zeng ◽  
Mingyuan Xu ◽  
Chih-Hao Chin ◽  
Tong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Large Scale ◽  
Methane Combustion ◽  
Combustion Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Computational Time ◽  
Combustion Mechanism ◽  
Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

Neural network potential for Zr-Rh system by machine learning

2021 ◽  
Author(s):  
Kun Xie ◽  
Chong Qiao ◽  
Hong Shen ◽  
Riyi Yang ◽  
Ming Xu ◽  
...  
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Mechanical Property ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Features ◽  
Ab Initio Molecular Dynamics ◽  
The Neural Network ◽  
Dynamics Simulations ◽  
Good Agreement

Abstract Zr-Rh metallic glass has enabled its many applications in vehicle parts, sports equipment and so on due to its outstanding performance in mechanical property, but the knowledge of the microstructure determining the superb mechanical property remains yet insufficient. Here, we develop a deep neural network potential of Zr-Rh system by using machine learning, which breaks the dilemma between the accuracy and efficiency in molecular dynamics simulations, and greatly improves the simulation scale in both space and time. The results show that the structural features obtained from the neural network method are in good agreement with the cases in ab initio molecular dynamics simulations. Furthermore, we build a large model of 5400 atoms to explore the influences of simulated size and cooling rate on the melt-quenching process of Zr77Rh23. Our study lays a foundation for exploring the complex structures in amorphous Zr77Rh23, which is of great significance for the design and practical application.

An adaptive finite-element method for large-scale ab initio molecular dynamics simulations

2015 ◽  
Vol 17 (47) ◽  
pp. 31444-31452 ◽  
Author(s):  
Eiji Tsuchida ◽  
Yoong-Kee Choe ◽  
Takahiro Ohkubo
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Polymer Electrolyte Membrane ◽  
Ab Initio Molecular Dynamics ◽  
Adaptive Finite Element Method ◽  
Adaptive Finite Element ◽  
Electrolyte Membrane ◽  
Dynamics Simulations

A snapshot of ab initio molecular dynamics simulations for a polymer electrolyte membrane at low hydration.

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