分子模拟在纳米材料改性聚合物中的应用

介绍了近年来国内外分子模拟研究纳米改性聚合物材料的部分工作,主要包括纳米材料的结构模拟,力学性能的模拟,改性剂相互作用的模拟以及聚合物基纳米复合材料界面作用的模拟。     

化学供应链模拟及应用评述

以复杂化学供应链为模拟对象,论述了在微观层次模拟、中观层次模拟和宏观层次模拟的进展及应用情况,归纳了目前化学供应链模拟研究的热点。     

鼓泡塔反应器内两相流动态模拟研究

采用双流体模型以及考虑气相影响的湍流模型,对矩形鼓泡反应器中气液两相流行为进行了两维和三维数值模拟.结果表明,两维模拟不能准确预测气液两相流动态行为,而三维数值模拟则能准确模拟两相流动态行为.通过比较湍流粘度,发现两维模拟所得湍流粘度要比三维模拟高一个数量级.比较了三维模拟中湍流模型对模拟结果的影响.发现RNGK-E模型所模拟的气泡流摆动周期明显小于K-E模型的模拟结果,模拟结果更接近实验结果.考察了升力和虚拟质量力在多相流动态行为模拟中的作用,发现它们对模拟结果产生不同程度的影响,其中升力的影响比虚拟质量力的影响显著.     

聚合物材料力学性能的计算机模拟

聚合物材料的宏观力学性能与其微观结构具有密切的关系,计算机模拟是研究这种结构与性能关系的重要手段之一,近年来国内外学者已经发展了多种模拟方法并从不同尺度来模拟聚合物材料的力学性能。本文综述了不同方法在聚合物材料力学性能模拟研究中的应用,重点介绍了Monte Carlo模拟、分子动力学模拟和基于弹簧格子模型的多尺度模拟这3种常见模拟方法的应用情况,如在分子动力学模拟中重点关注无定形聚合物玻璃态、结晶聚乙烯和部分非均质体系,而在多尺度模拟中则重点关注复杂的非均质聚合物体系,并讨论了各种方法的应用前景及亟待解决的问题。     

泰州石化2#催化裂化装置流程模拟的应用

介绍Aspen流程模拟软件在泰州石化2#催化裂化装置模拟应用情况,通过对催化装置稳定吸收系统建立模拟流程并进行调试和模拟应用。通过模拟实际运行情况,在不影响正常生产的情况下调节工艺参数、进行模拟技术改造为指导优化生产操作提供可靠准确的参考依据。     

采用ChemCAD模拟乙酸丁酯催化反应精馏过程

采用美国Chemstation公司开发的化工流程模拟软件ChemCAD,模拟催化反应精馏法制备乙酸丁酯过程。模拟过程中选用NRTL模型计算物系热力学性质,选用化学平衡反应器模型(EREA)模拟化学反应过程,选用同时校正法精馏塔模型(SCDS)模拟反应精馏过程。     

管壳式换热器分段模拟数值方法的适应性研究

利用分段模拟和整体模拟两种方法对换热器操作工况下的流动与传热性能实施了数值计算,将CFD模拟温度场插值映射到ANSYS模型中,得到结构温度和应力场并进行实验验证。在相同离散化精度下,对同尺寸不同段数模型模拟的研究表明,在分段模拟和整体模拟均可实施的情况下,两种模拟结果一致并与实验数据相符;但当改变模型长度和网格离散精度时,随着模型尺度增大,整体模拟往往失效,甚至无法离散,然而分段模拟却还能继续实施并保持足够精度。     

双螺杆挤出炸药模拟物的流场模拟分析及实验研究

为解决含超细粉体炸药模拟物中各组分的均匀分散混合问题,采用双螺杆挤出机试验及ANSYS有限元流场模拟分析,首先用平板流变仪测得炸药模拟物在特定温度下的流变参数,运用ANSYS的Fluid Dynamics模块对炸药模拟物在同向双螺杆挤出机的混合挤出流场进行模拟,以累积最大拉伸速率、加权平均剪切应力表征混合能力的大小。基于模拟结果,用同向双螺杆挤出机对炸药模拟物的混合流场进行实验,对经历不同混合流场的炸药模拟物进行SEM扫描电镜分析。结果表明,大导程和反向的螺纹元件能够提供较大的剪切和拉伸作用,有利于炸药模拟物的分散混合。     

儿童用品塑化材料中6种增塑剂在4种不同模拟物中的迁移行为

利用气相色谱-质谱法(GC-MS)对儿童用品塑化材料中6种邻苯二甲酸酯类增塑剂(DBP、BBP、DEHP、DNOP、DINP和DIDP)含量进行检测,研究了增塑剂在4种不同模拟物(模拟唾液、酸性模拟汗液、碱性模拟汗液和油脂类食品模拟物)中的迁移行为。结果表明:200批次儿童用品中有24批次增塑剂含量超过参考值要求;增塑剂在模拟唾液、酸性模拟汗液以及碱性模拟汗液中的迁移程度比较接近,在油脂类食品模拟物异辛烷中的迁移量要远远超过另三种模拟物。     

变压吸附数值模拟的研究

从变压吸附的控制方程入手,分析了瞬时平衡模型、线性推动力模型以及孔扩散模型,并对软件化模拟变压吸附系统进行了论述。利用三维流体力学模拟软件,可以模拟并优化吸附塔的气体分布器及其他塔内件,优化程控阀的流体力学性能;利用一维流体力学模拟软件,可以对变压吸附系统管网仿真与优化。利用大型商用软件对变压吸附系统进行从微观的流动细节模拟到宏观的运行状态模拟,是变压吸附数值模拟和系统优化的发展方向。     

化工工艺过程危险辨识与安全管控要点探究

化工行业是一个风险系数较高的行业,在其工艺生产过程中存在着许多安全隐患,稍有差池就会造成严重的损害。因此,在化工工艺生产过程中,如何采取有效方式合理把控安全风险,确保化工工艺过程的规范性、高效性,始终是一个重要的课题。结合化工生产工艺实际,在简要阐述化工工艺生产过程安全特点的基础上,分析了化工工艺过程危险辨识方法和要点,并重点探讨了化工工艺过程安全管控要点,以期为相关主体提供有益思考与启发。     

化学产品过程开发实验平台--公斤实验室的建设和应用

以化工产品设计和过程开发为导向,建立了一个化工产品过程开发实验平台--化工产品公斤实验室Kilo-lab.该公斤规模试验装置可进行反应、结晶、分离、提纯等系列产品的开发过程,研究了流程装置集成和柔性生产系统的规律和特征,为小批量、多品种、高附加值化学产品快速响应市场的变化和需求,以及过程开发的工业化放大提供理论和实验依据.     

谈过程强化技术促进化学工业转型升级和可持续发展

化工过程强化是通过采用新装备和新方法,显著提升传递过程速率或反应过程速率的技术。与当今常用的装备和技术相比,可以显著地改进制造和加工过程,大幅度地提高设备产能,降低能耗或废物的产生,是一种更廉价、更可持续发展的技术。本文介绍了化工过程强化的原理、方法与技术特点,阐明了化学工业发展与化工过程强化的内在关系,分析了化工过程强化在生态化工导向大背景下的地位和作用。基于化工过程强化技术对促进发展思路转变、工艺装备技术创新、节能减排降耗和支撑化工可持续发展等方面的作用,论述了化工过程强化技术对促进化学工业转型升级和提升化学工业社会声誉度的重要性。     

Robustness analysis of chemical process systems based on complex network non-linear load capacity model

In the complex network of chemical process systems, if a node fails, it may trigger cascading failures and affect normal operation. To enhance the ability of chemical process systems to maintain normal operation after the cascading failure, this paper presents cascading failure modelling and robustness analysis of chemical process systems based on the complex network non-linear load capacity model. First, based on complex network theory, a complex network model of the chemical process is constructed; then, three cascading failure models are constructed using a combination of linear and non-linear load capacity models and initial load and initial residual capacity redistribution strategies; and finally, the nodes with the maximum node degree are deliberately attacked to analyze the robustness of the chemical process system in response to cascading failure. The case study shows that the proposed models are valid and feasible, and the robustness of the chemical process system is enhanced as the load and capacity parameters are increased. By reasonably setting the initial load and adjusting the model parameters, the robustness can be effectively improved, providing a theoretical reference for improving the robustness of the actual chemical process system in response to cascading failure.     

单元操作的过程强化

过程强化研究渐成热点,过程技术和设备是化工过程强化的两个方面。单元操作是化工过程基本操作,其过程的强化对化工过程有较大的影响。本文综述了化工原理课程中各主要单元操作的过程强化。     

Developing a talent training model related to chemical process safety based on interdisciplinary education in China

While chemical industrial development in China is growing rapidly, the corresponding safety training resources remain inadequate, which may often lead to increased risk of chemical accidents. These accidents are often associated with the negligence of safety management, poor safety hazard awareness, and lack of safety practice. In order to alleviate these prominent risk factors in chemical industries in China, our study develops a talent training model related to chemical process safety. First, we propose an approach for establishing the “talent training model” related to chemical process safety, consisting of three steps: analyzing the current status and existing problems of talent training related to chemical process safety, determining the theoretical basis and training objectives for developing interdisciplinary talents, and designing a new talent training model. Second, we establish a talent training model using the proposed method, which includes a comprehensive curriculum system, a diversified teaching pattern, and a quintuple evaluation method. Furtherly, we determine the expected outcomes of the talent training model. The research results provide an innovative chemical process safety training method that is applicable nationwide, also it works as a reference for other rapidly developing countries in the chemical process industry to improve safety within the chemical industry.     

A PROTOTYPE GRID FRAMEWORK FOR THE CHEMICAL PROCESS INDUSTRIES

This article presents a GRID framework for distributed computations in the chemical process industries. We advocate a generic agent-based GRID environment in which chemical processes can be represented, simulated, and optimized as a set of autonomous, collaborative software agents. The framework features numerous advantages in terms of scalability, software reuse, security, and distributed resource discovery and utilization. It is a novel example of how advanced distributed techniques and paradigms can be elegantly applied in the area of chemical engineering to support distributed computations and discovery functions in chemical process engineering. A prototype implementation of the proposed framework for chemical process design is presented to illustrate the concepts.     

化工类学生化工设计能力评价体系的建立

化工设计能力是化工类学生大学阶段综合能力的一种体现,考查学生化工设计能力,建立化工设计能力评价体系是必要的。评价体系包括化工原理等化工基础课程的掌握程度、国家和相关行业法规和设计规范熟练程度、物料衡算和热量衡算能力、化工软件熟练操作水平和化工设计课题实施能力;并通过布置化工设计方面的作业,让学生独立完成一项简单的化工设计,让学生了解化工设计的步骤、化工设计内容以及完成一项设计所需要的知识。基于化工设计课程考核,提出了试卷考试、学生课堂报告、设计实践和答辩等考核方式。     

化工工艺中“发泡”现象的消除

发泡现象是化工工艺中普遍存在的一种现象,就比如在造纸工业、石油化工工艺中经常会出现"发泡"现象,发泡可能会导致所得产品不合格,影响到装置的运行过程,所以需要对发泡现象进行处理,这需要在操作过程中精心操作,合理的使用消泡剂,由此保证操作的正常进行,提高化工产品的纯度。     

A PROTOTYPE GRID FRAMEWORK FOR THE CHEMICAL PROCESS INDUSTRIES

This article presents a GRID framework for distributed computations in the chemical process industries. We advocate a generic agent-based GRID environment in which chemical processes can be represented, simulated, and optimized as a set of autonomous, collaborative software agents. The framework features numerous advantages in terms of scalability, software reuse, security, and distributed resource discovery and utilization. It is a novel example of how advanced distributed techniques and paradigms can be elegantly applied in the area of chemical engineering to support distributed computations and discovery functions in chemical process engineering. A prototype implementation of the proposed framework for chemical process design is presented to illustrate the concepts.