[1]殷开梁,张文晶,刘雪峰,等.混配柴油凝点及溶解度参数的分子模拟研究[J].常州大学学报(自然科学版),2014,(04):1-5.[doi:10.3969/j.issn.2095-0411.2014.04.001]
　YIN Kai liang,ZHANG Wen jing,LIU Xue feng,et al.Research of Mixed Biological Diesel Oil Solidifying Point and Solubility Parameters by Molecular Dynamics Simulation[J].Journal of Changzhou University(Natural Science Edition),2014,(04):1-5.[doi:10.3969/j.issn.2095-0411.2014.04.001]
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混配柴油凝点及溶解度参数的分子模拟研究()
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常州大学学报(自然科学版)[ISSN:2095-0411/CN:32-1822/N]

卷:
期数:
2014年04期
页码:
1-5
栏目:
化学化工
出版日期:
2014-08-31

文章信息/Info

Title:
Research of Mixed Biological Diesel Oil Solidifying Point and Solubility Parameters by Molecular Dynamics Simulation
作者:
殷开梁; 张文晶; 刘雪峰; 钱 曌; 毛兴芳
常州大学 石油化工学院计算中心,江苏 常州 213164
Author(s):
YIN Kai liang; ZHANG Wen jing;  LIU Xue feng;  QIAN Zhao; MAO Xing fang
Computer Center of School of Chemistry and Chemical Engineering,Changzhou University,Changzhou 213164,China
关键词:
分子动力学;  混配柴油;  凝点;  溶解度参数
Keywords:
molecular dynamics;  distribution of diesel;  solidification point;  solubility parameter
分类号:
O 641.3
DOI:
10.3969/j.issn.2095-0411.2014.04.001
文献标志码:
A
摘要:
石化柴油中添加少量生物柴油调配混配柴油是当前研究的一个热点。分别用单组分、3组分和5组分正构烷烃构建石化柴油模拟系统,以亚油酸甲酯(ML)构建单组份生物柴油模拟系统。按2%、4%、6%、8%和10%物质的量比添加ML于石化柴油模拟系统中构建不同比例的混配柴油系统。利用分子动力学方法对各种系统的凝点区间及溶解度参数进行了模拟计算。利用热容等4个性质联合判断出各系统的模拟凝点区间,发现,随着ML的添加,系统的凝点总体呈下降趋势,说明生物柴油确具有明显的降凝效果,添加生物柴油可以使柴油的低温流动性增加。相比较而言,采用3组分正构烷烃构建石化模拟系统更为合适。通过对293 K时3组分石化柴油系统添加不同比例的ML构成的混配柴油系统的溶解度参数进行分析,得出了当添加比例为4%时两种油品的相容性最佳的结论。
Abstract:
The core of current study is to add a small amount of biodiesel in petrochemical diesel to make mixed diesel.In this study,it is mainly to build a petrochemical diesel simulation system by using nalkenes of mono component,threecomponent and fivecomponent, and build a onecomponent biodiesel simulation system by using methyl linoleum(ML).ML is added into petrochemical simulation system respectively in the proportion of 2%,4%,6%,8% and 10% mol to build a mixed diesel system of different ratios.The study adopts molecular dynamics method for simulation computation of the parameter of condensation point and solubility parameters in each. It uses four properties heat capacity included,to jointly determine the parameter of simulation condensation point of each system.It is found that with the increase of ML,the condensation point decreased,which suggests that the biodiesel has obvious effect of cooling matters,and adding biodiesel will improve lowtemperaturefluidity of diesel.In comparison,threecomponent nalkenes are more suitable for building petrochemical simulation system.It also comes to conclusion that when added 4% of ML,the compatibility of the two kinds of oil is reaching the best by analyzing the parameter of solubility of mixed diesel system,which is combined by threecomponent petrochemical diesel system based on 293 K and different proportion of ML

参考文献/References:

[1] 郑万刚,汪树军,刘红研,等.生物柴油低温流动改进剂的制备及其降滤效果评价[J].化工学报,2014,65(4): 1482-1487.
[2]殷开梁,邹定辉,杨波,等.Materials Studio软件涉及力场中氢键的研究[J].计算机与应用化学,2006,23(12): 1335-1340.
[3]殷开梁,邹定辉,张雪红,等.含银纳米粒子中不对称硫醚链相关性的探讨[J].计算机与应用化学,2007,24(6): 734-740.
[4]殷开梁,赵华平,孙静,等.1种研究有机蒸气穿透陶瓷膜的恒压间歇分子动力学方法[J].计算机与应用化学,2010,27(2): 159-162.
[5]殷开梁,邹定辉,张雪红,等.含金纳米粒子链相关性探讨及其热稳定性的分子模拟[J].物理化学学报,2007,23(8): 1207-1212.
[6]殷开梁,徐端钧,夏庆,等.正十六烷体系凝固过程的分子动力学模拟[J].物理化学学报,2004,20(3): 302-305.
[7]杨新华,解成喜.柴油中正构烷烃的高温气相色谱分析[J].分析实验室,2006,25(10): 40-42.
[8]Andersen H J. Molecular dynamics simulation at constant pressure and/or temperature[J]. Journal of Chemical Physics, 1980, 72: 2384-2393.
[9]Honeycutt R W. The potential calculation and some applications[J]. Methods in Computational Physics, 1970(9):136-210.
[10]孙静,屈进,闫朋克,等. 正十六烷和亚油酸甲酯-正十六烷系统凝固过程的分子动力学模拟[J].常州大学学报(自然科学版),2011,23(1): 63-66.
[11] 王共元,周勋,万霞,等.分子动力学模拟几种生物柴油模拟系统的冷滤点[J].常州大学学报(自然科学版),2012,24(2): 88-91.
[12] 夏庆,殷开梁.分子动力学模拟计算有机溶剂的溶解度参数[J].江苏工业学院学报,2004,16(1): 40-42.
[13] 殷开梁,万霞,刘雪峰等.混配柴油分子系统相容性的分子动力学模拟[J].常州大学学报(自然科学版),2014,26(2): 11-13.

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备注/Memo

备注/Memo:
作者简介:殷开梁(1965-)男,江苏泰兴人,博士,教授,主要从事分子模拟方面的研究。
更新日期/Last Update: 2014-12-20