2023
DOI: 10.1002/cphc.202200939
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Ring‐polymer Molecular Dynamics Simulation for the Adsorption of H2 on Ice Clusters (H2O)n (n=8, 10, and 12)

Abstract: In the interstellar medium, the H 2 adsorption and desorption on the solid water ice are crucial for chemical and physical processes. We have recently investigated the probabilities of H 2 sticking on the (H 2 O) 8 ice, which has quadrilateral surfaces. We have extended the previous work using classical MD and ringpolymer molecular dynamics (RPMD) simulations to the larger ice clusters, (H 2 O) 10 and (H 2 O) 12 , which have pentagonal and hexagonal surfaces, respectively. The H 2 sticking probabilities decrea… Show more

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Cited by 4 publications
(3 citation statements)
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“…The integration of the equations of the motion of the ring polymer Hamiltonian was carried out using the velocity–Verlet method with a time step of Δ t = 0.10 fs, totaling 10 4 –10 6 simulation steps. Subsequently, RPMD simulations were performed, extending the PIMD method to enable real-time dynamics simulations, which are particularly adept at capturing nuclear quantum effects, such as zero-point energy and tunneling [ 30 , 36 , 44 , 45 , 46 , 47 , 48 , 49 ]. The impact parameter ( b ) for collisional simulations was set below b = b max ζ 1/2 , where b max represents the maximum impact parameter, and ζ is a random number within the range of [0, 1].…”
Section: Methodsmentioning
confidence: 99%
“…The integration of the equations of the motion of the ring polymer Hamiltonian was carried out using the velocity–Verlet method with a time step of Δ t = 0.10 fs, totaling 10 4 –10 6 simulation steps. Subsequently, RPMD simulations were performed, extending the PIMD method to enable real-time dynamics simulations, which are particularly adept at capturing nuclear quantum effects, such as zero-point energy and tunneling [ 30 , 36 , 44 , 45 , 46 , 47 , 48 , 49 ]. The impact parameter ( b ) for collisional simulations was set below b = b max ζ 1/2 , where b max represents the maximum impact parameter, and ζ is a random number within the range of [0, 1].…”
Section: Methodsmentioning
confidence: 99%
“…33,34 The quantum and classical Boltzmann distribution around the equilibrium structure was achieved using path-integral molecular dynamics (PIMD) approach. Subsequently, we performed real-time propagated simulations of dissociative photodetachment dynamics on the neutral PESs from Franck-Condon region using the RPMD technique, [35][36][37][38][39][40][41][42][43][44][45] as well as classical MD. The paper centers its discussion on the influence of Franck-Condon overlap characteristics between the anion and neutral PESs, alongside the influence of neutral PES landscapes, on dissociation dynamics.…”
Section: Introductionmentioning
confidence: 99%
“…Therefore, the RPMD method can approximately describe nuclear quantum effects such as zero‐point energy and tunneling 15–19 . The accuracy of the RPMD calculations is well established because they were applied to various chemical reactions in many previous studies 20–40 . In contrast with the RPMD, the quasi‐classical trajectory (QCT) method 41,42 has been extensively employed in the reaction dynamics field.…”
Section: Introductionmentioning
confidence: 99%