Molecular Systems Engineering: From Generic Tools to Industrial applications

分子系统工程：从通用工具到工业应用

• 批准号: EP/E016340/1
• 负责人: George Jackson
• 金额: $ 385.54万
• 依托单位: Imperial College London
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2007
• 资助国家: 英国
• 起止时间: 2007 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FE016340%2F1
• 关键词: Molecular; Systems; Engineering; Generic; Tools

Functional molecules (such as polymers, surfactants, ionic liquids and solvents) and structured phases (such as crystalline materials, micelles and liquid crystals) are of immense industrial importance in areas ranging from the traditional chemical and petrochemical sectors to the personal care, pharmaceutical, agrochemical and biotechnology sectors. Large strides in our ability to model matter from the molecular to macroscopic scales have been made in recent years, and it is timely to exploit these advances to make more rational design decisions in developing new materials. MOLECULAR SYSTEMS ENGINEERING focuses on the development of methods and tools for the design of better products and processes in applications where molecular interactions play a central role. By MOLECULAR we refer to the development of predictive models that are built upon a fundamental understanding of the behaviour of functional molecules, and which rely on physically meaningful parameters. The resulting models should incorporate the most up-to-date scientific knowledge and be accessible to non-experts. By SYSTEMS we refer to the development of techniques that are generic and can therefore be used to tackle problems in a range of applications. We place particular emphasis on the correct and efficient integration of models across different scales, so that molecular-level models can be used reliably at the larger scale of products and processes. By ENGINEERING we refer to our focus on applications where the key issue is to achieve desired behaviour, be it optimal end-use properties for a product or optimal performance for a manufacturing process. This research programme thus aims at addressing the general grand challenge of finding molecules, or mixtures of molecules, which possess desired properties for their end-use and for processing. A multidisciplinary team of systems engineers and thermodynamicists will develop modelling approaches to address generic problems in predicting the behaviour of matter, and will apply them within computer-aided design tools to solve problems in four important areas of application: the promotion of organic reactions in solvents, polymer design, the design of effective drug crystals, the design of structured materials such as polymer blends, microemulsions (e.g. shampoos) and liquid crystals.

功能分子（如聚合物、表面活性剂、离子液体和溶剂）和结构相（如结晶材料、胶束和液晶）在从传统化学和石油化工部门到个人护理、制药、农业化学和生物技术部门的领域中具有巨大的工业重要性。近年来，我们在从分子到宏观尺度的物质建模能力方面取得了长足的进步，现在正是利用这些进步在开发新材料时做出更合理的设计决策的时候。分子系统工程专注于开发方法和工具，用于在分子相互作用发挥核心作用的应用中设计更好的产品和工艺。通过MOLECULAR，我们指的是预测模型的开发，这些模型建立在对功能分子行为的基本理解之上，并且依赖于物理上有意义的参数。由此产生的模型应该包含最新的科学知识，并且非专家也可以访问。所谓系统，我们指的是通用技术的开发，因此可以用于解决一系列应用中的问题。我们特别强调不同尺度模型的正确和有效集成，以便分子级模型可以可靠地用于更大规模的产品和工艺。通过工程，我们指的是我们专注于关键问题是实现所需行为的应用，无论是产品的最佳最终用途属性还是制造过程的最佳性能。因此，该研究计划旨在解决寻找分子或分子混合物的一般重大挑战，这些分子或分子混合物具有最终用途和加工所需的特性。一个由系统工程师和化学家组成的多学科小组将开发建模方法，以解决预测物质行为的一般问题，并将在计算机辅助设计工具中应用这些方法，以解决四个重要应用领域的问题：溶剂中有机反应的促进，聚合物设计，有效药物晶体的设计，结构材料如聚合物共混物的设计，微乳液（例如洗发剂）和液晶。

项目成果

Understanding the fluid phase behaviour of crude oil: Asphaltene precipitation

• DOI: 10.1016/j.fluid.2011.01.024
• 发表时间: 2011-07-15
• 期刊: FLUID PHASE EQUILIBRIA
• 影响因子: 2.6
• 作者: Artola, Pierre-Arnaud;Pereira, Frances E.;Haslam, Andrew J.
• 通讯作者: Haslam, Andrew J.

Equation of state and force fields for Feynman-Hibbs-corrected Mie fluids. I. Application to pure helium, neon, hydrogen, and deuterium

• DOI: 10.1063/1.5111364
• 发表时间: 2019-08-14
• 期刊: JOURNAL OF CHEMICAL PHYSICS
• 影响因子: 4.4
• 作者: Aasen, Ailo;Hammer, Morten;Wilhelmser, Oivind
• 通讯作者: Wilhelmser, Oivind

Nanorings in planar confinement: the role of repulsive surfaces on the formation of lacuna smectics

平面限制中的纳米环：排斥表面对空穴近晶形成的作用

• DOI: 10.1080/00268976.2018.1484950
• 发表时间: 2018
• 期刊: Molecular Physics
• 影响因子: 1.7
• 作者: Avendaño C

Probing the Interfacial Behavior of Type IIIa Binary Mixtures Along the Three-Phase Line Employing Molecular Thermodynamics.

利用分子热力学探讨 IIIa 型二元混合物沿三相线的界面行为。

• DOI: 10.3390/molecules25071499
• 发表时间: 2020
• 期刊: Molecules (Basel, Switzerland)
• 作者: Alonso G