Unveiling Nucleation Mechanisms of Natural Gas Hydrates Under Realistic Conditions

天然气水合物既是一种潜在的能源-是所有其他化石燃料总和的两倍-也是一个污染和安全问题，当它们积聚在石油和天然气管道内时。了解天然气水合物如何形成，特别是在成核阶段，将对能源储存，运输和可能的CO2封存产生影响。该方案将采用先进的前向通量采样（FFS）技术，对直接分子动力学模拟中经常遗漏的罕见成核事件进行统计采样，从而有可能更好地了解水合物的形成过程，特别是在成核阶段，这将对油气管道的能量储存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.