scholarly journals Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

10.3791/59284 ◽  
2019 ◽  
Author(s):  
Cameron J. Bodenschatz ◽  
Xiaohong Zhang ◽  
Tianjun Xie ◽  
Jeremy Arvay ◽  
Sapna Sarupria ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Force Field ◽  
Density Functional ◽  
Metal Catalyst ◽  
Functional Theory ◽  
Water Metal ◽  
Multiscale Sampling

scholarly journals Calculation of the Detonation State of HN3 with Quantum Accuracy

2020 ◽  
Author(s):  
Cong Huy Pham ◽  
Rebecca Lindsey ◽  
Laurence E. Fried ◽  
Nir Goldman
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Potential Energy ◽  
Force Field ◽  
Density Functional ◽  
Energy Surface ◽  
Detonation Properties ◽  
Training Set ◽  
Functional Theory ◽  
Wide Range

<div>HN<sub>3</sub> is a unique liquid energetic material that exhibits ultrafast detonation chemistry and a transition to metallic states during detonation. We combine the ChIMES many-body reactive force field and the extended-Lagrangian multiscale shock technique (MSST) molecular dynamics method to calculate the detonation properties of HN<sub>3</sub> with the accuracy of Kohn-Sham density-functional theory. ChIMES is based on a Chebyshev polynomial expansion and can accurately reproduce density-functional theory molecular dynamics (DFT-MD) simulations for a wide range of unreactive and decomposition conditions of liquid HN<sub>3</sub>. We show that addition of random displacement configurations and the energies of gas-phase equilibrium products in the training set allows ChIMES to efficiently explore the complex potential energy surface. Schemes for selecting force field parameters and the inclusion of stress tensor and energy data in the training set are examined. Structural and dynamical properties, as well as chemistry predictions for the resulting models are benchmarked against DFT-MD. We demonstrate that the inclusion of explicit four-body energy terms is necessary to capture the potential energy surface across a wide range of conditions. The present force field, which was fit to a balance of forces, energies, and stress tensors yields excellent agreement with DFT, while exhibiting an orders-of-magnitude increase in computational efficiency over DFT-MD. Our results generally retain the accuracy of DFT-MD while yielding a high degree of computational efficiency, allowing simulations to approach orders of magnitude larger time and spatial scales. The techniques and recipes for MD model creation we present allow for direct simulation of nanosecond shock compression experiments and calculation of the detonation properties of materials with the accuracy of Kohn-Sham density-functional theory.</div>

scholarly journals Calculation of the Detonation State of HN3 with Quantum Accuracy

2020 ◽  
Author(s):  
Cong Huy Pham ◽  
Rebecca Lindsey ◽  
Laurence E. Fried ◽  
Nir Goldman
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Potential Energy ◽  
Force Field ◽  
Density Functional ◽  
Energy Surface ◽  
Detonation Properties ◽  
Training Set ◽  
Functional Theory ◽  
Wide Range

<div>HN<sub>3</sub> is a unique liquid energetic material that exhibits ultrafast detonation chemistry and a transition to metallic states during detonation. We combine the ChIMES many-body reactive force field and the extended-Lagrangian multiscale shock technique (MSST) molecular dynamics method to calculate the detonation properties of HN<sub>3</sub> with the accuracy of Kohn-Sham density-functional theory. ChIMES is based on a Chebyshev polynomial expansion and can accurately reproduce density-functional theory molecular dynamics (DFT-MD) simulations for a wide range of unreactive and decomposition conditions of liquid HN<sub>3</sub>. We show that addition of random displacement configurations and the energies of gas-phase equilibrium products in the training set allows ChIMES to efficiently explore the complex potential energy surface. Schemes for selecting force field parameters and the inclusion of stress tensor and energy data in the training set are examined. Structural and dynamical properties, as well as chemistry predictions for the resulting models are benchmarked against DFT-MD. We demonstrate that the inclusion of explicit four-body energy terms is necessary to capture the potential energy surface across a wide range of conditions. The present force field, which was fit to a balance of forces, energies, and stress tensors yields excellent agreement with DFT, while exhibiting an orders-of-magnitude increase in computational efficiency over DFT-MD. Our results generally retain the accuracy of DFT-MD while yielding a high degree of computational efficiency, allowing simulations to approach orders of magnitude larger time and spatial scales. The techniques and recipes for MD model creation we present allow for direct simulation of nanosecond shock compression experiments and calculation of the detonation properties of materials with the accuracy of Kohn-Sham density-functional theory.</div>

Excited state Born–Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA

2020 ◽  
Vol 22 (35) ◽  
pp. 19532-19541
Author(s):  
Michele Nottoli ◽  
Benedetta Mennucci ◽  
Filippo Lipparini
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Excited State ◽  
Force Field ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Amoeba Force Field ◽  
Dependent Density

We present the implementation of excited state Born–Oppenheimer molecular dynamics (BOMD) using a polarizable QM/MM approach based on time-dependent density functional theory (TDDFT) formulation and the AMOEBA force field.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

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