Thermodynamics for Molecular Engineering

在过去的三十年里，化学工程的重点已经从宏观过程转移到包括先进材料、环境保护、生物医学工程和微电子。这种重点的变化要求化学工程热力学这门标准本科化学工程课程的必修课进行重大改革。目前，热力学课程主要包括入门材料和背景，其次是经典化学工业的标准应用。虽然这些主题仍然有用，但它们并不能反映自1975年（大约）以来应用化学热力学的重要发展。目前可用的教科书非常好，但是，虽然它们涉及经典工程的重要方面，但它们对新热力学的应用没有给予足够的关注，即过去30年（或左右）热力学的发展。这项工作的目标是将化学工程热力学的本科和研究生教育带入二十一世纪。为此，化学工程教育者需要对“新”热力学进行全面的描述，并配以适合本科生和刚毕业的毕业生的具体应用实例。本计画将制作教材（新教材、互动软体和课堂问题），介绍应用统计热力学和分子模拟的现代主题。这个项目大约是在八年前开始的，由美国国家科学基金会提供为期两年的奖励。PI和co-PI已经为新文本的大多数章节准备了草稿，该奖项将允许完成。智力优势：考虑的教科书补充，现代化，更新化学工程热力学课程，通过展示化学工程新兴领域的各种现实例子。它只涵盖“现代”热力学，即统计力学的化学工程应用，包括分子模拟。新的文本将区别于类似的书籍在物理或化学强调工程的相关性和统计热力学的物理（而不是数学）基础。特别关注复杂系统的“高科技”应用，包括胶体、聚合物溶液或混合物、薄膜、表面活性剂和生物大分子。为了补充教材，将开发免费访问的网站，提供统计力学理论的数学细节和分子模拟的计算机程序。更广泛的影响：在美国，每年大约有4000名本科生选修一到两门化学工程热力学课程。学士学位要求至少一门化学工程热力学课程。在本科热力学课程中介绍统计热力学和分子模拟的基本原理，不仅有利于那些对分子建模感兴趣的学生，也有利于那些计划从事先进材料开发和生产的学生，或者那些计划从事生物技术或环境工程的学生。通过创建学习材料和有效的教学和评估策略，这项工作将为化学工程本科教育中一些最具挑战性的问题提供创新的解决方案。

The focus of chemical engineering has shifted over the past three decades from macroscopic processes to include advanced materials, environmental protection, biomedical engineering, and microelectronics. This change in focus requires significant renovation for Chemical Engineering Thermodynamics, a required course in standard undergraduate chemical engineering curricula. At present, the thermodynamics courses mainly cover introductory materials and background followed by standard applications for classical chemical industries. While these topics remain useful, they do not reflect important developments in applied chemical thermodynamics since (about) 1975. Currently available textbooks are very good but, while they address important aspects of classical engineering, they do not give adequate attention to application of new thermodynamics, i.e., thermodynamic developments of the last 30 (or so) years. The objective of this work is to contribute toward bringing undergraduate and graduate education in Chemical Engineering Thermodynamics into the twenty-first century. Toward that end, chemical engineering educators need comprehensive descriptions of "new" thermodynamics illustrated with specific examples of applications suitable for undergraduates and beginning graduates. This project will create educational materials (a new textbook with interactive software and classroom problems) that introduce modern topics in applied statistical thermodynamics and molecular simulations. This project was initiated about eight years ago with a two-year award from NSF. The PI and co-PI have prepared a draft for most chapters of the new text, and this award will allow for completion.Intellectual Merit: The contemplated textbook supplements, modernizes, and updates Chemical Engineering Thermodynamics courses by showing a variety of realistic examples for emerging areas of chemical engineering. It covers only "modern" thermodynamics, that is, chemical engineering applications of statistical mechanics including molecular simulations. Thenew text will be distinguished from similar books in physics or chemistry by emphasizing the engineering relevance and the physical (as opposed to mathematical) basis of statistical thermodynamics. Special attention is given to "high-tech" applications of complex systems, including colloids, polymer solutions or blends, thin films, surfactants, and bio-macromolecules. To complement the textbook, free-to-access websites will be developed to provide mathematical details of statistical-mechanical theories and computer programs for molecular simulations.Broader Impact: In the US, about 4000 undergraduate students per year take one or two courses in Chemical Engineering Thermodynamics. At least one course in Chemical Engineering Thermodynamics is required for the BS degree. Introduction of the basic principles of statistical thermodynamics and molecular simulations in undergraduate thermodynamics classes will benefit not only those students who are interested in molecular modeling but also those who plan to work on development and production of advanced materials or those who plan a career in biotechnology or environmental engineering. By creating learning materials and effective teaching and assessing strategies, this work will provide innovative solutions to some of the most challenging problems in undergraduate education in chemical engineering.