摘要
将化学分析和核磁共振波谱结合 ,通过模型混合物试验 ,建立了较完整的核磁共振氢谱和碳谱的谱带归属指定以及系统的结构基团分析方法 ,并分别估计出齐鲁蜡油、大庆蜡油和大庆常压渣油 13种结构基团的摩尔质量 ,以及相应的结构参数。采用MonteCarlo算法 ,并考虑国产重油中有正构烷烃的存在 ,建立了重油分子构造规则和计算程序 ,进一步完善了等效分子系综法。验证结果表明 ,除个别结构基团的摩尔质量误差较大外 ,构建分子系综中沸点、统计结构基团的摩尔质量、相对分子质量、环和侧链分布均与实测值相近 。
An enhanced systematic assignment of bands in 1H and 13 C NMR spectra and a set of systematic analytic methods of structural groups were established in combination with chemical analysis and NMR spectra using model mixtures data. Thirteen structural group concentrations and structural parameters of Qilu VGO and Daqing VGO and AR were estimated. The stochastic assembly of heavy oil molecules was improved through building a set of construction rule of heavy oil molecules and computer program by using Monte Carlo program and considering n-paraffin existed in heavy oils. The result showed that the assembly of the constructed molecules agreed with the actual mid-boiling points, the concentration of structural groups, average molecular weights, and the ring and side chain distributions. The correlation of properties between pure compounds and complex mixtures of heavy oils could be built by the proposed method.
出处
《石油炼制与化工》
EI
CAS
CSCD
北大核心
2000年第10期48-53,共6页
Petroleum Processing and Petrochemicals
基金
中国石化 (集团 )公司科研基金!X5 96 0 10
关键词
结构基团分析
分子模型
重油
表征
国产重油
NMR spectroscopy
group analysis
Monte Carlo simulation
molecular model
