Ring polymer molecular dynamics in gas-surface reactions: tests on initial sampling and potential energy landscape

2021 ◽  
pp. e1941367
Author(s):  
Chen Li ◽  
Qinghua Liu ◽  
Liang Zhang ◽  
Yongle Li ◽  
Bin Jiang
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Energy Landscape ◽  
Surface Reactions ◽  
Potential Energy Landscape ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Initial Sampling

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

scholarly journals On-the-Fly Ring-Polymer Molecular Dynamics Calculations of the Dissociative Photodetachment Process of the Oxalate Anion

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7250
Author(s):  
Yukinobu Takahashi ◽  
Yu Hashimoto ◽  
Kohei Saito ◽  
Toshiyuki Takayanagi
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Quantum Effects ◽  
Experimental Spectrum ◽  
Computational Time ◽  
Oxalate Anion ◽  
Dissociative Photodetachment ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Nuclear Quantum Effects

The dissociative photodetachment dynamics of the oxalate anion, C2O4H− + hν → CO2 + HOCO + e−, were theoretically studied using the on-the-fly path-integral and ring-polymer molecular dynamics methods, which can account for nuclear quantum effects at the density-functional theory level in order to compare with the recent experimental study using photoelectron–photofragment coincidence spectroscopy. To reduce computational time, the force acting on each bead of ring-polymer was approximately calculated from the first and second derivatives of the potential energy at the centroid position of the nuclei beads. We find that the calculated photoelectron spectrum qualitatively reproduces the experimental spectrum and that nuclear quantum effects are playing a role in determining spectral widths. The calculated coincidence spectrum is found to reasonably reproduce the experimental spectrum, indicating that a relatively large energy is partitioned into the relative kinetic energy between the CO2 and HOCO fragments. This is because photodetachment of the parent anion leads to Franck–Condon transition to the repulsive region of the neutral potential energy surface. We also find that the dissociation dynamics are slightly different between the two isomers of the C2O4H− anion with closed- and open-form structures.

scholarly journals Ring Polymer Molecular Dynamics in Gas–Surface Reactions: Inclusion of Quantum Effects Made Simple

2019 ◽  
Vol 10 (23) ◽  
pp. 7475-7481 ◽  
Author(s):  
Qinghua Liu ◽  
Liang Zhang ◽  
Yongle Li ◽  
Bin Jiang
Keyword(s):  
Molecular Dynamics ◽  
Surface Reactions ◽  
Quantum Effects ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction

2020 ◽  
Vol 22 (1) ◽  
pp. 344-353 ◽  
Author(s):  
Yang Liu ◽  
Jun Li
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Entrance Channel ◽  
Rate Coefficients ◽  
Spin Orbit ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

Thermal rate coefficients for the Cl + CH4/CD4 reactions were studied on a new full-dimensional accurate potential energy surface with the spin–orbit corrections considered in the entrance channel.

scholarly journals Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reaction

2021 ◽  
Vol 154 (9) ◽  
pp. 094305
Author(s):  
Pablo del Mazo-Sevillano ◽  
Alfredo Aguado ◽  
Octavio Roncero
Keyword(s):  
Neural Network ◽  
Molecular Dynamics ◽  
Low Temperature ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

Kinetic study of the OH + HO2 → H2O + O2 reaction using ring polymer molecular dynamics and quantum dynamics

2020 ◽  
Vol 22 (41) ◽  
pp. 23657-23664
Author(s):  
Yang Liu ◽  
Hongwei Song ◽  
Jun Li
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Kinetic Study ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Title Reaction ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

The kinetics of the title reaction is studied by running the ring polymer molecular dynamics and quantum dynamics on an accurate potential energy surface.

scholarly journals An energy landscape approach to locomotor transitions in complex 3D terrain

2020 ◽  
Vol 117 (26) ◽  
pp. 14987-14995 ◽  
Author(s):  
Ratan Othayoth ◽  
George Thoms ◽  
Chen Li
Keyword(s):  
Potential Energy ◽  
Complex Terrain ◽  
Statistical Physics ◽  
Energy Landscape ◽  
Three Dimensional ◽  
Single Mode ◽  
Physical Interaction ◽  
Landscape Approach ◽  
3D Terrain ◽  
Potential Energy Landscape

Effective locomotion in nature happens by transitioning across multiple modes (e.g., walk, run, climb). Despite this, far more mechanistic understanding of terrestrial locomotion has been on how to generate and stabilize around near–steady-state movement in a single mode. We still know little about how locomotor transitions emerge from physical interaction with complex terrain. Consequently, robots largely rely on geometric maps to avoid obstacles, not traverse them. Recent studies revealed that locomotor transitions in complex three-dimensional (3D) terrain occur probabilistically via multiple pathways. Here, we show that an energy landscape approach elucidates the underlying physical principles. We discovered that locomotor transitions of animals and robots self-propelled through complex 3D terrain correspond to barrier-crossing transitions on a potential energy landscape. Locomotor modes are attracted to landscape basins separated by potential energy barriers. Kinetic energy fluctuation from oscillatory self-propulsion helps the system stochastically escape from one basin and reach another to make transitions. Escape is more likely toward lower barrier direction. These principles are surprisingly similar to those of near-equilibrium, microscopic systems. Analogous to free-energy landscapes for multipathway protein folding transitions, our energy landscape approach from first principles is the beginning of a statistical physics theory of multipathway locomotor transitions in complex terrain. This will not only help understand how the organization of animal behavior emerges from multiscale interactions between their neural and mechanical systems and the physical environment, but also guide robot design, control, and planning over the large, intractable locomotor-terrain parameter space to generate robust locomotor transitions through the real world.

scholarly journals Potential energy landscape and inherent dynamics of a hard-sphere fluid

2014 ◽  
Vol 90 (4) ◽  
Author(s):  
Qingqing Ma ◽  
Richard M. Stratt
Keyword(s):  
Potential Energy ◽  
Hard Sphere ◽  
Energy Landscape ◽  
Hard Sphere Fluid ◽  
Potential Energy Landscape
Sign in / Sign up

Export Citation Format

Share Document