Unveiling Nucleation Mechanisms of Natural Gas Hydrates Under Realistic Conditions

天然气水合物是一种潜在的能源——其储量是所有其他化石燃料总和的两倍——但当它们积聚在石油和天然气管道中时，也会造成污染和安全问题。了解天然气水合物是如何形成的，特别是在成核阶段，将对能量储存、运输以及可能的二氧化碳封存产生影响。该建议将使用最先进的正向通量采样（FFS）技术来加强对直接分子动力学模拟经常错过的罕见成核事件的统计采样，从而有可能更好地了解水合物的形成。更好地了解天然气水合物是如何形成的，特别是在成核阶段，将对天然气和石油管道的储能和运输安全产生影响。

Natural gas hydrates represent both a potential source of energy--as much as twice of all other fossil fuels combined--and a fouling and safety problem, when they accumulate inside oil and gas pipelines. An understanding of how gas hydrates form, specifically at the nucleation stage, will have an impact on energy storage, transport, and possibly CO2 sequestration. This proposal will use a state of the art forward flux sampling (FFS) technique to enhance statistical sampling of rare nucleation events that are often missed by direct molecular dynamics simulations, thus potentially getting a better understanding of hydrate formation.A better understanding of how gas hydrates are formed, especially at the nucleation stage, will have an impact on both energy storage and transport safety of gas and oil pipelines.