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大规模ReaxFF MD模拟燃料燃烧机理的探索
李晓霞; 韩嵩; 刘晓龙; 韩君易; 乔显杰; 郭力
2015
Conference Name中国化学会第一届全国燃烧化学学术会议
Source Publication中国化学会第一届全国燃烧化学学术会议论文摘要集
Conference Date2015-05-22
Conference Place中国四川成都
Funding Organization中国化学会
Abstract本课题组建立了国际上首个基于GPU的ReaxFF MD程序系统GMD-Reax~([1])及国际上首个ReaxFF MD模拟的化学反应分析及可视化系统VARxMD~([2]),大幅提升了ReaxFF MD计算大规模分子模型(~10,000原子)的计算能力~([3]),实现了模拟结果中复杂反应的直接分析和可视化~([4])。利用该方法对四组分RP-3替代燃料、24组分RP-3替代燃料、晕苯分子体系的燃烧机理进行了探索研究。初步结果表明大规模、多组分的ReaxFF MD模拟在描述替代燃料的燃烧行为、揭示其复杂的化学反应行为方面极具潜力。
KeywordRp1 Rp-3 燃烧 碳烟 反应机理 分子模拟 Reax Ff Md
Document Type会议论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/20378
Collection研究所(批量导入)
Recommended Citation
GB/T 7714
李晓霞,韩嵩,刘晓龙,等. 大规模ReaxFF MD模拟燃料燃烧机理的探索[C],2015.
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