时间：2019年7月1—26日每周一、三、五上午9：00-12：00

地点：三教504

课程名称：Thermodynamics and Applications in Hydrocarbon Energy Production（热力学及其在油气资源生产中的应用）

学分Credit:3 credits

授课语言Teaching Language: English

课程描述Course Description:

2019年课程与2017、2018年课程内容有所更新，material science and engineering及 earth sciences专业学生均可参加。

Thermodynamics shapes the understanding and formulation of diverse set of problems in energy production, hard materials, soft matter, nanoparticles, climate change, Alzheimer’s disease, stars, black holes, and many others. In thermodynamics, one examines homogeneous bulk phases, molecular structure in bulk phases, and the interface between the bulk phases as well as heterogeneous state in confinement. Molecular structure and aggregation in bulk and at interfaces and effect of functional molecules on properties are also in the domain of thermodynamics. Most of the examples and discussions in the course relate to hydrocarbon energy production and in particular to shale gas. Examples on climate change and mechanical properties of solids as well as molecular engineering are also discussed.

This course is divided into two parts. The first part covers advance classical thermodynamics. About 70% of the time is devoted to the first part. The second part covers statistical thermodynamics and molecular simulations. The link between the three as well as molecular thermodynamics are stressed throughout the course. Thirty percent of the time is devoted to the second part.

In the first part of the course we present unified approach to bulk-phase equilibrium thermodynamics, bulk-phase irreversible thermodynamics, and interfacial thermodynamics in the framework of classical thermodynamics. Extension from fluids to solids in relation to elasticity will be discussed. The effects of curvature, gravity, and electrical charge on equilibrium are covered in multicomponent systems. Concepts of stability, criticality are covered in detail. The choice of the Gibbs free energy function covers applications to a broad range of problems in chemical, environmental, biomedical, and petroleum engineering as well as earth sciences. The grand potential is also introduced to study equilibrium in open systems and in inhomogeneous nanopore domains. A number of concepts and problems related to phase change and interface energy, and nonequilibrium effects are discussed. We will also cover phase-split computations and incorporate phase stability analysis for improved robustness and efficiency.

In the second part of the course, statistical thermodynamics is followed by molecular simulations. Atomistic, molecular and mesoscopic simulations are covered to be able to perform molecular engineering of new functional molecules for change of properties. Molecular simulations are applied to adsorption and flow in nanopores and change of wetting. Nano-scale properties will be also covered. Molecular dynamics simulations and mesoscale simulations are key focus in the second part of the course. Umbrella sampling and steered molecular dynamics simulations as well as dissipative particle dynamics (DPD) simulations are covered for different applications. The course ends with an example on CO₂ viscosification for sequestration and improved hydrocarbon recovery. 

课程大纲 Major topics and lectures include:

1. Major thermodynamics functions in bulk phase thermodynamics and criterion of equilibrium
2. General theory of equilibrium. Introduction to free energy change in the formation of micelles emulsions is covered through examples.
3. Brief introduction to pressure, volume, and temperature relationship and metastable and unstable concepts
4. Stability and Criticality
5. Efficient two-phase and three Phase-split Computations.
6. Entropy production and irreversibility; Basic derivation of various diffusion processes; Past climate change modeling from irreversible thermodynamics
7. Interfacial thermodynamics; nucleation; interfacial phenomena. Line tension concept.
8. Statistical thermodynamics; Various ensembles; Basic derivations of temperature and pressure
9. Molecular simulations and applications to equilibrium and flow in nanopores; Adsorption modeling will be discussed through examples in relation to shale gas. Umbrella sampling and steered molecular dynamics simulation in relation to adsorption of functional molecules.
10.  DPD simulations and viscosity calculations. 
     

备注Remarks:

Work on some 60 problems is perhaps the most important learning element of the course. The main goal is to introduce thermodynamic thinking in the course takers and help all students for top performance. Commitment to solving the assigned problems and understanding of the concepts is the main per-requisite. All the problems attempted by the students will be returned to them on a weekly basis.   

教材Textbooks:

1. Name: Thermodynamics and Applications in Hydrocarbon Energy Production
2. Author: Abbas Firoozabadi
3. Publication Company: McGraw-Hill
4. ISBN:978-0-07-184325-6
5. Time of Publication: 2015
6. Edition:1st Edition

参考书：

A set of notes will be provided on the topics not covered in the text.

教师简介Professor:

Abbas Firoozabadi: Reservoir Engineering Research Institute, Palo Alto, Ca; Rice University, Department of Chemical and Biomedical Engineering, Houston, TX.

先修要求Prerequisites:

Senior or graduate standing and courses on advance calculus and linear algebra
 

2019年课程与2017、2018年课程内容有所更新，material science and engineering及 earth sciences专业学生均可参加。

联系人：6163am银河线路张老师 zhangshanshan@pku.edu.cn