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Testing and validation of a self-diffusion coefficient model based on molecular dynamics simulations

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Chinese Journal of Chemical Engineering 2021年第8期34卷 138-145页

作者： Xia Chen Yan Wang lianying wu Weitao Zhang Yangdong Hu College of Chemistry and Chemical Engineering Ocean University of ChinaQingdao 266100China College of Chemistry and Chemical Engineering Qingdao UniversityQingdao 266071China

In our previous work,we endowed a new physical meaning of self-diffusion coefficient in Fick’s law,which proposed that the diffusion coefficient can be described as the product of the characteristic length and the diffusion *** testify this simple theory,in this work,we further investigated the underlying mechanism of the characteristic length and the diffusion velocity at the molecular *** a complete dynamic run,the statistical average diffusion velocity and the characteristic length of molecules can be obtained by scripts,and subsequently the diffusion coefficient was determined by our proposed *** diffusion processes in 35 systems with a wide range of pressure and concentration variations were simulated using this *** the simulated results,diffusion coefficients from our new model matched well with the experimental results from *** total average relative deviation of predicted values with respect to the experimental results is 8.18%,indicating that the novel model is objective and *** with the traditional MSD-t model,this novel diffusion coefficient model provides more reliable results,and the theory is simple and straightforward in ***,the effect of gas pressure and liquid concentration on the diffusion behavior were discussed,and the microscopic diffusion mechanism was elucidated through the distribution of diffusion velocity and the characteristic length ***,we suggested new distribution functions,providing more reliable data theoretical foundations for the future research about the diffusion coefficient.

关键词： Diffusion Molecular simulation Parameter identification Characteristic length Diffusion velocity

Experimental measurement and thermodynamic modeling of binary and ternary solid–liquid phase equilibrium for the systems formed by L-arabinose,D-xylose and water

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Chinese Journal of Chemical Engineering 2017年第10期25卷 1467-1472页

作者： Lei Guo lianying wu Weitao Zhang Chen Liang Yangdong Hu College of Chemistry and Chemical Engineering Ocean University of China Qingdao 266100 China

Solid–liquid phase equilibrium data for binary(L-arabinose–water) and(D-xylose–water) systems at temperatures from(269.85–298.05) K and ternary(L-arabinose–D-xylose–water) system at temperatures of 273.85 K,278.85 K and 284.45 K were measured at atmospheric *** ternary phase diagrams of the systems were constructed on the base of the measured *** pure solid phases were formed at given temperatures,including pure L-arabinose and pure D-xylose,which were con firmed and determined by the method of Schreinemakers' wet *** the same temperature,the crystallization region of L-arabinose was larger than D-xylose'*** acquired solubility data were then correlated using the NRTL model,Wilson model and Xu *** calculated solubility with the three models agreed well with the experimental values.

关键词： D-Xylose L-Arabinose Solid–liquid equilibrium Solubility Thermodynamics Model

The green hydrolysis technology of hemicellulose in corncob by the repeated use of hydrolysate

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Chinese Journal of Chemical Engineering 2018年第1期26卷 191-195页

作者： Lei Guo Yangdong Hu lianying wu Chen Liang Weitao Zhang College of Chemistry and Chemical Engineering Ocean University of China

To achieve green hydrolysis technology of hemicellulose through repeated using hydrolysate, the hydrolysis of hemicellulose in corncob was studied. The influence of repeated use of corncob hydrolysate on concentrations of D-xylose and L-arabinose was investigated. The loss rates of D-xylose in the prepared D-xylose solutions both with and without corncob, and repeated using corncob hydrolysate under identical acidity condition were discussed. The result shows that D-XyIOSe concentration and L-arabinose concentration are all gradually increas- ing with the growing time of repeated use of corncob hydrolysate. After the fifth repetition, the concentrations of D-xylose and L-arabinose are 196.7 g. L-1 and 22.0 g.L-1, respectively. Substance inhibiting the degradation of D-xylose is generated during repeated use of corncob hydrolysate, and the production is further proved by the change of D-xylose concentration and the loss rate of D-xylose over heating time.

关键词： D-xylose Repeatedly-using hydrolysate Acidolysis Water-saving Acid-saving

Study of the Relationship Between New Ionic Interaction Parameters and Salt Solubility in Electrolyte Solutions Based on Molecular Dynamics Simulation

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Journal of Ocean University of China 2024年第2期23卷 467-476页

作者： SUN Wenting HU Yangdong ZHENG Jiahuan SUN Qichao Chen Xia DING Jiakun ZHANG Weitao wu lianying College of Chemistry and Chemical Engineering Ocean University of ChinaQingdao 266100China Institute of Chemical Engineering Guangdong Academy of Science Guangzhou 510665China

Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral *** this paper,a new method of expressing ion-to-ion interaction is proposed by using molecular dynamics simulation,and the relationship between ion-to-ion interaction and salt solubility in a simulated seawater water-salt system is *** analyzing the variation of distance and contact time between ions in an electrolyte solution,from both spatial and temporal perspectives,new parameters were proposed to describe the interaction between ions:interaction distance(ID),and interaction time ratio(ITR).The best correlation between characteristic time ratio and solubility was found for a molar ratio of salt-to-water of 10:100 with a correlation coefficient of *** the same salt,a positive correlation was found between CTR and the molar ratio of salt and *** type 1-1,type 2-1,type 1-2,and type 2-2 salts,the correlation coefficients between CTR and solubility were 0.93,0.96,0.92,and 0.98 for a salt-to-water molar ratio of 10:100,*** solubility of multiple salts was predicted by simulations and compared with experimental values,yielding an average relative deviation of 12.4%.The new ion-interaction parameters offer significant advantages in describing strongly correlated and strongly hydrated electrolyte solutions.

关键词： molecular dynamics simulation interaction distance interaction time rate electrolyte aqueous solutions solubility

Simulation of Countercurrent Multi-Effect Drying System

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Advances in Materials Physics and Chemistry 2012年第4期2卷 206-211页

作者： Hong Li lianying wu Xianli wu Yangdong Hu Department of Chemical Engineering Ocean University of China Qingdao 266000 China

The paper bulids a countercurrent multi-effect drying process model which can be expressed as a linear programming(LP) problem with the minimum total energy consumption as target function. Based on the model it can be conventient to solve the heat load , degree of drying and other drying parameters of each effect. And it realizes the mathematical simulation an analysis of multi-effect drying process. Such process not only reuses the secondary steam but also utilizes the high energy grade. Drying silica sand using 1-effect drying to 5-effect drying is presented as an example. The energy consumption and energy saving rate are compared by using co-current multi-effect drying and countercurrent multi-effect drying. As a summary, the countercurrent multi-effect drying is better than co-current drying. Considered the equipment investment and energy conservation, the study also concluded that the countercurrent 4-effect drying is the optimum selection, and it can save 57.6% energy compared to countercurrent 1-effect drying.

关键词： Countercurrent Drying Multi-Effect Drying Secondary Steam LP

基于T-H图的全过程能量利用系统逐步优化综合策略

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化工学报 2013年第5期64卷 1696-1703页

作者：吴现力伍联营胡仰栋中国海洋大学化学化工学院山东青岛266100

针对大规模复杂过程的能量利用提出了基于T-H图的逐步优化的综合策略。该策略以系统冷、热物流的T-H图为基础,分析系统能量集成的瓶颈和不合理的换热过程,指导系统引入热机、热泵,或进行工艺改进,从而增加或改变冷热物流,使T-H图发生改... 详细信息

针对大规模复杂过程的能量利用提出了基于T-H图的逐步优化的综合策略。该策略以系统冷、热物流的T-H图为基础,分析系统能量集成的瓶颈和不合理的换热过程,指导系统引入热机、热泵,或进行工艺改进,从而增加或改变冷热物流,使T-H图发生改变。如此重复,通过多次改进,逐步调整冷、热物流在T-H图上的相对位置,构造出两条近似平行的冷、热物流曲线,使系统能量得到梯次合理的利用,从而达到最大限度降低系统公用工程消耗量的目的。该策略综合考虑了能量利用、转换环节的改进以及公用工程和工艺过程的有机结合,能够实现全过程能量利用的综合优化。应用这种策略,对甲醇制烯烃的能量利用系统进行了优化设计,结果表明所提策略是有效且简便易行的。

关键词： T-H图能量综合工艺改进热机热泵逐步优化

考虑水需求的水电联产海水淡化系统的优化设计

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化工学报 2013年第8期64卷 2924-2929页

作者：伍联营胡仰栋高从堦中国海洋大学化学化工学院山东青岛266100

水电联产不仅能缓解淡水资源不足的问题,而且可有效降低能耗和淡化成本。建立了水电联产系统数学模型,将优化设计描述为一个混合整数非线性规划(MINLP)问题,并采用混合编码的遗传算法进行求解,结果表明,以水定电模式下水电联产系统最优... 详细信息

水电联产不仅能缓解淡水资源不足的问题,而且可有效降低能耗和淡化成本。建立了水电联产系统数学模型,将优化设计描述为一个混合整数非线性规划(MINLP)问题,并采用混合编码的遗传算法进行求解,结果表明,以水定电模式下水电联产系统最优操作模式为发电、多级闪蒸(MSF)和反渗透(RO)三者的集成,且MSF和RO的产水比存在最优值,发电采用背压式蒸汽轮机。随着淡水需求量的增加,联产系统的淡水成本逐渐降低,MSF与RO的产水比呈现出逐渐降低的趋势。

关键词：水电联产海水淡化遗传算法优化设计

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喷射混合器放大效应的计算流体力学模拟

化学反应工程与工艺 2013年第6期29卷 495-501页

作者：张妍胡仰栋伍联营中国海洋大学化学化工学院山东青岛266100

选用Realizable k-ε湍流模型,对有扩散角度和无扩散角度的两种喷射器进行了计算流体力学(CFD)模拟,以研究喷射器的放大效应。在射流和引射速度不变的前提下,将两种喷射器的尺寸在初始尺寸的基础上分别放大3,5,8和10倍进行模拟计算。结... 详细信息

选用Realizable k-ε湍流模型,对有扩散角度和无扩散角度的两种喷射器进行了计算流体力学(CFD)模拟,以研究喷射器的放大效应。在射流和引射速度不变的前提下,将两种喷射器的尺寸在初始尺寸的基础上分别放大3,5,8和10倍进行模拟计算。结果表明:对于两种喷射器,尺寸的放大对速度场以及湍动能的分布均无显著影响,而喷射器内湍流耗散率与涡量均随着喷射器尺寸放大倍数的增加而减小,近似成反比例关系,达到完全混合所需的距离与放大倍数成正比,无量纲距离略有变化。因为湍流耗散率及涡量等是表征湍动程度的重要指标,因此这也说明喷射器放大后湍动程度显著降低,不利于混合,这与喷射器是否存在扩散角度无关。

关键词：喷射器放大效应计算流体力学模拟湍流耗散率

分段导数分析法用于苯胺甲醛缩合反应过程综合

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化工学报 2014年第3期65卷 976-980页

作者：李玉龙胡仰栋伍联营中国海洋大学化学化工学院山东青岛266100

苯胺甲醛缩合制多胺的反应是典型的第Ⅲ类反应体系,反应过程复杂。针对反应的阶段性特征,采用分段导数分析法对其进行反应器网络综合,第一阶段应采用DSR或PFR;第二阶段应采用PFR。采用不同的流程结构进行试验,结果为:采用DSR+PFR的流程... 详细信息

苯胺甲醛缩合制多胺的反应是典型的第Ⅲ类反应体系,反应过程复杂。针对反应的阶段性特征,采用分段导数分析法对其进行反应器网络综合,第一阶段应采用DSR或PFR;第二阶段应采用PFR。采用不同的流程结构进行试验,结果为:采用DSR+PFR的流程结构,最终产品中二氨基二苯甲烷(MDA)含量最高;采用PFR+PFR的流程结构,最终产品中二氨基二苯甲烷(MDA)含量次之。试验结果与导数分析法分析结果一致,表明本文所用方法是有效的。

关键词：分段导数分析多胺制造二氨基二苯甲烷过程综合过程系统动力学优化