[1]周 勋,王共元,封学军,等.用于硫化橡胶脱硫过程能量分析之模型构建[J].常州大学学报(自然科学版),2012,(01):1-6.
　ZHOU Xun,WANG Gong-yuan,FENG Xue-jun,et al.Construction of a Vulcanized Rubber Model for Energy Analysis ofthe Desulfurization Process[J].Journal of Changzhou University(Natural Science Edition),2012,(01):1-6.
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用于硫化橡胶脱硫过程能量分析之模型构建()
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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:
2012年01期
页码:
1-6
栏目:
出版日期:
2012-01-01

文章信息/Info

Title:
Construction of a Vulcanized Rubber Model for Energy Analysis ofthe Desulfurization Process
作者:
周 勋; 王共元; 封学军; 殷开梁
常州大学 石油化工学院计算中心,江苏 常州 213164
Author(s):
ZHOU Xun; WANG Gong-yuan; FENG Xue-jun; YIN Kai-liang
Computer Center of School of Petrochemical Engineering, Changzhou University, Changzhou 213164, China
关键词:
分子动力学;  硫化橡胶;  交联键;  断裂能
Keywords:
molecular dynamics;  vulcanized rubber;  crossing bond;  breaking energy
分类号:
O 641.3
文献标志码:
A
摘要:
双螺杆脱硫作为一种废旧橡胶脱硫的新方法、新技术,正引起越来越多的学者的关注。该脱硫方法属于一种热力双重作用脱硫方法,脱硫效果与温度和剪切力的选择密不可分。温度和剪切力提供了含硫键断裂所需的外部能量,所以含硫键断裂前后的系统能量变化问题是一个重要课题,而模型的建构则是最为关键的第一步。为此,构建了分别含2条链的天然橡胶(NR)、丁苯橡胶(SBR)以及8条链NR、SBR周期模型,其中主链与主链之间分别通过单硫、双硫、三硫键相连接(交联)。采用COMPASS力场,利用分子动力学方法,在一定的模拟条件下,对交联键断裂及未断裂系统进行了分子动力学模拟。根据分子动力学得出的能量数据,计算出交联键断裂前后的能量差。结果表明,2条链的NR模型获得的能量差数据存在较好的定性关系,在增加模拟时间和对模型通过周期性排列改善后,能量差数据更为合理。而对于2条链SBR模型和8条链SBR周期模型,由于非键能作用影响超过了断裂的键能,断裂能量数据不太稳定(出现负值且二硫键相关能量数据波动较大),说明这两种模型不太适合本课题研究。相对而言,8条链NR周期模型中平均单个键的能量差数据波动幅度不大,断裂能量差偏差较小,结果非常理想; 而且,能量差大小与键能理论值顺序完全一致,说明8条链NR周期模型非常适合于研究硫化橡胶含硫键的断裂能量差。
Abstract:
As a new desulfurization method and technology, twins-screw desulfurization is attracting more and more attention from scholars. This isone of desulfurization methods based on the two-fold action by thermal and stress, and the desulphurization effect is correlated closely with the option of temperature and shearing force.The temperature and shearing force have provided theexterior energy for destroying the sulfur bonds. This means that the study on the change of system energy before and after the breakage of crossing bond is an important topic, and the model construction is the essential step. For this, sixmodels including two-chains of natural rubber(NR), two-chains of styrene-butadiene rubber(SBR),eight-chains of NR periodic model and eight-chains of SBR periodic model were constructed in this work, in which the main chains were linked bypure single sulfur or double sulfur or three sulfur bonds. Under certain simulation conditions and by COMPASS force field, molecular dynamics simulation was made for titled systems. The system energy differences before and after the crossing bond breakage were then calculated from molecular dynamics data. The results show that the data of two-chains of NR model have good qualitative relationship,and after increasing simulated time and improving model periodic arrangement, the data is more reasonable; But because the influence of non-binding effect surpassed breaking energy and had negative value, especially double sulfur bonds datahad major fluctuations, two-chains of SBR model and eight-chains of SBR periodic model are unsuitable for energy difference computation in this topic. But, thedata of eight-chains of NR periodic model is very reasonable and the fluctuation of average single bond energy data and the deviation of breaking energy is small. Moreover, the size of energy difference data completely accords with theoretical value orders, which shows eight-chains of NR periodic model is suitable forresearch of breaking energy difference of sulfur bond in vulcanized rubber.

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备注/Memo

备注/Memo:
基金项目:国家自然科学基金项目资助(51073028) 作者简介:周勋(1986-),男,湖南湘潭人,硕士研究生; 通讯联系人:殷开梁。
更新日期/Last Update: 2012-01-01