元素硫在溶硫剂中扩散溶解行为的分子动力学模拟  

Molecular Dynamics Simulation of Diffusion Dissolution Behavior of Elemental Sulfur in a Sulfur-dissolving Agent

作　　者：柯玉彪 孙天礼[1] 黄仕林 刘建仪[3] 田波 范舟[4] KE Yubiao;SUN Tianli;HUANG Shilin;LIU Jianyi;TIAN Bo;FAN Zhou(The Second Gas Production Plant of Sinopec Southwest Oil and Gas Company,Langzhong Sichuan 637400,China;Exploration and Development Research Institute of Sinopec Southwest Oil and Gas Branch,Chengdu Sichuan 610095,China;School of Petroleum and Natural Gas Engineering,Southwest Petroleum University,Chengdu Sichuan 610500,China;School of New Energy and Materials,Southwest Petroleum University,Chengdu Sichuan 610500,China)

机构地区：[1]中石化西南油气分公司采气二厂,四川阆中637400 [2]中石化西南油气分公司勘探开发研究院,四川成都610095 [3]西南石油大学石油与天然气工程学院,四川成都610500 [4]西南石油大学新能源与材料学院,四川成都610500

出　　处：《当代化工》2024年第9期2201-2207,共7页Contemporary Chemical Industry

基　　金：中国石化科技项目(项目编号:P21025)。

摘　　要：溶硫解堵是高含硫气藏开发中处理硫沉积堵塞的常用方法。建立硫分子晶体形貌,采取分子动力学方法计算了溶硫主剂(二甲基二硫醚DMDS、CS_(2)、二甲亚砜DMSO、环己胺CHA)与硫晶体界面的吸附能,以及S8分子在扩散溶解过程中的径向分布函数、均方位移及扩散系数,研究了溶硫主剂的扩散溶硫行为。结果表明:晶体直接生长方法(AE)得到的S8分子晶体形貌接近实际沉积的元素硫颗粒,硫与溶硫主剂的吸附能在-612~-1 479 kJ·mol^(-1),产生较强的相互作用;溶硫主剂分子与硫分子构成的溶硫盒子中,溶硫主剂分子与S_(8)分子产生强烈的范德华力,促进扩散溶硫,其中CS_(2)与S_(8)分子间在距离0.26 nm处相互作用最强,产生物理溶硫;DMDS、DMSO、CHA在距离0.23 nm处产生氢键作用,化学与物理作用协同溶硫。Sulfur dissolving and plugging removal is a common method to deal with sulfur deposition plugging in the development of high sulfur gas reservoirs.In this paper,the crystal morphology of sulfur molecules was established,and the adsorption energy between the interface of sulfur soluble main agents(dimethyl disulfide DMDS,CS_(2),dimethyl sulfoxide DMSO,cyclohexylamine CHA)and sulfur crystals,as well as the radial distribution function,mean orientation shift and diffusion coefficient of S8 molecules during diffusion dissolution were calculated by molecular dynamics method.The diffusion-dissolving behavior of sulfur main agent was studied.The results showed that the morphology of S8 molecular crystals obtained by direct crystal growth method(AE)was close to the actual deposited elemental sulfur particles,and the adsorption energy of sulfur and sulfur soluble main agent was-612~-1479 kJ·mol^(-1),resulting in a strong interaction.In the sulfur-soluble box composed of sulfur-soluble main agent molecules and sulfur molecules,the sulfur-soluble main agent molecules and S_(8) molecules produced strong Van der Waals force to promote diffusion-soluble sulfur.The interaction between CS_(2) and S_(8) molecules was the strongest at a distance of 0.26 nm,and physical soluble sulfur was produced.DMDS,DMSO and CHA produced hydrogen bonding at a distance of 0.23 nm,and the chemical and physical interaction cooperated to dissolve sulfur.

关 键 词：S8晶体 溶硫主剂 分子动力学 吸附 扩散 

分 类 号：TQ413.2[化学工程]