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INVESTIGATION OF THERMAL CRACKING PROCESS OF n-DECANE BY MOLECULAR DYNAMICS SIMULATION
Author(s): 
Pages: 77-82
Year: Issue:  3
Journal: ACTA PETROLEI SINICA

Keyword:  分子动力学模拟正癸烷1热裂解CHEN-YIN修正力场;
Abstract: 介绍了应用分子动力学模拟手段对正癸烷的热裂解进行研究的初步结果.提出了CHEN-YIN修正力场,并应用该力场对简化后的一种气态和两种液态的正癸烷系统的热裂解进行了分子动力学模拟.模拟在不同力场参数和不同温度下进行,3种系统中正癸烷的解离速率均约为0.4ps-1,气态系统的裂解产物主要是C1和C2,而液态系统的裂解产物则主要是C4~C7.结果表明,应用计算机模拟手段研究热裂解过程是可行的.
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