Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials - Microscopic energy partition revealed from the P + H → PH reaction

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Table 2

Initial and final binding sites of our exploratory simulations for the P + H → PH reaction on ASW, including all types of binding sites along with the fraction of the reaction energy dissipated into the ice bulk for each trajectory.

	Pop. number		ℱ for ice model

Site	P (Initial)	PH (Final)⁽¹⁾	001	002	003	004	005
VW	4	0	N/A⁽²⁾	0.55	0.93	0.27⁽³⁾	0.52
WB	5	0	0.78	0.64	0.35	0.43	0.33
MB	5	6	0.85	0.48	0.51	0.51	0.74
HB	5	12	0.49	0.65	0.53	0.66	0.27

Notes. ⁽¹⁾One trajectory is desorbing. Not included in the counting. ⁽²⁾No VW binding site was found in our sampling. ⁽³⁾Desorbing trajectory.

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