[1]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,(02):11-13.[doi:10.3969/j.issn.2095-0411.2014.02.004]
　YIN Kai-liang,WAN Xia,LIU Xue-feng,et al.Molecular Dynamics Simulation on Compatibility of the Mixed BioDiesel Systems[J].Journal of Changzhou University(Natural Science Edition),2014,(02):11-13.[doi:10.3969/j.issn.2095-0411.2014.02.004]
点击复制

混配柴油分子系统相容性的分子动力学模拟()
分享到：

常州大学学报(自然科学版)[ISSN:2095-0411/CN:32-1822/N]

卷:
期数:
2014年02期
页码:
11-13
栏目:
化学化工
出版日期:
2014-04-30

文章信息/Info

Title:
Molecular Dynamics Simulation on Compatibility of the Mixed BioDiesel Systems
作者:
殷开梁; 万 霞; 刘雪峰; 钱 曌; 张文晶
常州大学 石油化工学院计算中心,江苏 常州 213164
Author(s):
YIN Kai-liang; WAN Xia; LIU Xue-feng; QIAN Zhao; ZHANG Wen-jing
Computational Center of School of Petrohemical Engineering,Changzhou University,Changzhou 213164,China
关键词:
混配柴油; 相容性; 溶解度参数; 分子动力学
Keywords:
mixed diesel systems;  compatibility;  solubility parameter;  molecular dynamics
分类号:
O641.3
DOI:
10.3969/j.issn.2095-0411.2014.02.004
文献标志码:
A
摘要:
采用分子动力学模拟方法,利用计算得到的溶解度参数,对模拟的石化柴油和大豆油混配柴油系统的相容性进行了研究。选用了几种和模拟系统分子相关的长链烷烃和不饱和脂肪酸甲酯作为参照物,将其模拟溶解度参数计算值和实验或经验值进行了对比,发现偏差较小,验证了文中模拟方法的可信性。然后,构建了由正十六烷模拟的石化柴油和几种不饱和脂肪酸甲酯模拟的大豆油按不同比例混配得到的7种柴油分子系统。对7种系统在293K时的溶解度参数进行了计算,结果发现,混合柴油系统的相容性随大豆油的配比增加呈现先减后增现象,在大豆油的物质的量比约0.6左右,系统的溶解度参数出现了最大的正偏差,表明此时两种油的相容性最佳。本结论将为柴油的混配研究提供一定的理论参考。
Abstract:
The compatibility of the modeled mixed diesel system of petrochemical diesel oil and soybean oil were studied by comparing the solubility parameters calculated with molecular dynamics simulation method.Several long chain alkanes and unsaturated fatty acid methyl esters which are similar to the molecules in simulating systems were chosen as references.By comparing the calculated values of solubility parameter of the references with their experimental or empirical ones,small deviations were found,and this verified the reliability of the simulation method.By regarding nhexadecane as a representative of petroleum diesel(A)and the mixture of several unsaturated fatty acid methyl esters as a representative of soybean oil(B),seven diesel molecular systemswere established at different proportion of A and B.Then,the solubility parameters of each system at 293 K was calculated.The results showed that,with increasing ratio of soybean oil,the compatibility of blended diesel system decreasesthen increases,and the maximum positive deviation of the solubility parameter is achieved in soybean oil molar ratio of about 0.6,which showed that the compatibility of two oils is best at this time.This conclusion will provide some theoretical reference for the diesel mixing research.

参考文献/References:

[1]殷开梁,闫朋克,孙静,等.生物柴油分子系统凝固过程的分子动力学模拟[J].计算机与应用化学,2011,28(5):602-606.
[2]游长江,石小华.溶解度参数预测共混物的相容性[J].高分子材料科学与工程,2001,17(1):162-164.
[3]吕涯,郭婷.两维新溶解度参数和柴油脱蜡溶剂的选择[J].化工学报,2009,60(12):2963-2968.
[4]刘新华.某些液态物质的密度与温度的定量关系[J].化学通报,1999(3):54-56.
[5]吕涯,施佳佳,孙磊.应用溶解度参数理论筛选柴油萃取脱蜡的溶剂[J].燃料化学学报,2008,36(3):297-301.
[6]陆向红,杨云财,计建炳.溶解度参数在脂肪酸甲酯溶解性研究中的运用[J].中国粮油学报,2011,26(6):60-64.

相似文献/References:

[1]丁永红,俞　强,承民联.高温引发剂DMDPB 在一步法制备 PA66/HDPE 合金中的应用[J].常州大学学报(自然科学版),2003,(02):1.
　DING Yong -hong,YU Qiang,CHENG Min -lian.Appli cation of High Temperature Ini tiator DMDPB in the Preparation of PA66/HDPE Alloy Prepared in One -step[J].Journal of Changzhou University(Natural Science Edition),2003,(02):1.

备注/Memo

备注/Memo:
作者简介:殷开梁(1965-),男,江苏泰兴人,教授,主要从事分子模拟研究。
更新日期/Last Update: 2014-04-20