What are the key factors governing the nucleation of CO2 hydrate?

Physical Chemistry Chemical Physics : PCCP
Zhongjin HeJianwen Jiang

Abstract

Microsecond molecular dynamics simulations were performed to provide molecular insights into the nucleation of CO2 hydrate. The adsorption of sufficient CO2 molecules around CO2 hydration shells is revealed to be crucial to effectively stabilize the hydrogen bonds formed therein, catalyzing the hydration shells into hydrate cages and inducing the nucleation. Moreover, a high aqueous CO2 concentration is found to be another key factor governing the nucleation of CO2 hydrate, and only above a critical concentration can the nucleation of CO2 hydrate occur. The 4151062 cages, with size similar to the CO2 hydration shell and an elliptical space closely matching a linear CO2 molecule, play a dominant role in initiating the nucleation and remain the most abundant. The incipient CO2 hydrate is rather amorphous due to the abundance of metastable cages (mostly 4151062).

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Citations

Sep 25, 2018·Physical Chemistry Chemical Physics : PCCP·Zhengcai ZhangGuang-Jun Guo
Dec 3, 2017·The Journal of Chemical Physics·Ryan S DeFever, Sapna Sarupria
Sep 23, 2020·Proceedings of the National Academy of Sciences of the United States of America·Liwen LiXiao Cheng Zeng
Jul 12, 2018·Scientific Reports·Peng ZhangXueping Chen
Jun 23, 2020·Chemical Society Reviews·Aliakbar HassanpouryouzbandBahman Tohidi
May 5, 2021·The Journal of Chemical Physics·A Arjun, Peter G Bolhuis
Oct 11, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Zhongjin HeJianwen Jiang
Jun 26, 2020·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Kai Bin Yu, A Ozgur Yazaydin
Jan 1, 2021·The Journal of Physical Chemistry. B·A Arjun, P G Bolhuis

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