计算机与应用化学
計算機與應用化學
계산궤여응용화학
COMPUTERS AND APPLIED CHEMISTRY
2013年
7期
759-762
,共4页
分子动力学%H型水合物%均方位移%扩散系数
分子動力學%H型水閤物%均方位移%擴散繫數
분자동역학%H형수합물%균방위이%확산계수
molecular dynamics%H-type hydrate%mean square displacement%diffusion coefficient
采用分子动力学模拟平台(ME)，计算了H型水合物的性质及结构参数，并通过分析水合物晶体的最终构像、径向分布函数、均方位移、扩散系数、模拟体系势能等微观特征参数，考察了温度对 H 型水合物晶体结构稳定性的影响。模拟结果表明，随温度的升高，H型水合物的稳定性降低，笼型结构有分解之趋势。
採用分子動力學模擬平檯(ME)，計算瞭H型水閤物的性質及結構參數，併通過分析水閤物晶體的最終構像、徑嚮分佈函數、均方位移、擴散繫數、模擬體繫勢能等微觀特徵參數，攷察瞭溫度對 H 型水閤物晶體結構穩定性的影響。模擬結果錶明，隨溫度的升高，H型水閤物的穩定性降低，籠型結構有分解之趨勢。
채용분자동역학모의평태(ME)，계산료H형수합물적성질급결구삼수，병통과분석수합물정체적최종구상、경향분포함수、균방위이、확산계수、모의체계세능등미관특정삼수，고찰료온도대 H 형수합물정체결구은정성적영향。모의결과표명，수온도적승고，H형수합물적은정성강저，롱형결구유분해지추세。
The nature and structure parameters of type H hydrate was calculated by using the molecular dynamics theory, and the impact of temperature on the stability of the hydrate crystal structure of H-type was examined, through the analysis of the final conformation of the hydrate crystals, the radial distribution function, mean square displacement, diffusion coefficient, the simulation of potential energy and other microscopic characteristics of parameters. The simulation results showed that the stability of the H-type hydrate will be reduced and the cage structure will be broken down, when the temperature increases.
