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台灣理論計算分子科學學會自2021年1月起建置一個平台能讓會員們多了解年輕學者的研究方向，促進相互了解。「理論與計算分子科學論壇」將採線上演講方式(Webex)進行，時間訂於每月最後一週的週四晚上6點開始。
第九場邀請中央研究院化學所吳台偉所長線上分享，開放報名中，請勿錯過。
Speaker: Director David Tai-Wei Wu 吳台偉所長 (Institute of Chemistry, Academia Sinica)
Title: Reaction Coordinate Identification and Rates of Methane Hydrate Nucleation from Molecular Dynamics Simulations
Time: 18:00, September 30, 2021
Online Registration: https://forms.gle/Q3P5gq8qjkQk98gg7
Registration deadline: 12:00pm, September 30, 2021
Language: English
Abstract:
Understanding the molecular mechanism of clathrate hydrate formation has been a challenging and fundamental research topic for many years. Recently, molecular simulations of clathrate hydrates have significantly advanced our understanding of the kinetics and pathway for hydrate nucleation from solution. The simulations reveal the formation of clathrate structures from multi-phase systems. Here we extract mechanistic details to define a reaction coordinate associated with specific molecular events that precede nucleation, reach a critical size, and result in growth. After defining this reaction coordinate for methane hydrate, advanced sampling methods are used to calculate a kinetically meaningful free energy pathway. Specifically, we will discuss the "Mutually Coordinated Guest" order parameter, its usage to estimate a hydrate nucleus critical size, testing of the order parameter via pB histogram shooting, and equilibrium path sampling calculations to determine the reaction coordinate and free energy change along the reaction coordinate. Optimization and use of a reaction coordinate is essential for the quantification of clathrate hydrate nucleation and growth. With a proven RC in hand for methane hydrate, a path forward is available for work involving heterogeneous nucleation, ethane hydrate nucleation, or inhibited systems at moderate conditions.
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台灣理論計算分子科學學會
Taiwan Theoretical and Computational Molecular Sciences Association
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