**Meet the editor**

Dr. Ricardo Morales-Rodriguez is a professor at Universidad Autonoma Metropolitana-Iztapalapa (Mexico). He received his PhD degree in Chemical Engineering at the Technical University of Denmark. His research focuses on the development and implementation of systematic methodologies in the construction of generic mathematical models for the design, synthesis and understanding

of chemical and biochemical products and processes. This includes the analysis of the phenomena at different degrees of abstraction, also known as multiscale modelling approach. His research also involves the development of computer-aided tools implementing the developed generic mathematical models, thus, facilitating the implementation of the models for the product and/or process design, synthesis and understanding of another new products and processes. Currently, Dr. Morales-Rodriguez is working in the process and product design area for biofuels production. He has published several peer reviewed papers in diverse journals with high impact factor and he has also attended various international conferences.

Contents

**Preface IX** 

Nikolai Bazhin

Yi Fang

Bohdan Hejna

Ronald J. Bakker

**Section 1 Classical Thermodynamics 1** 

Chapter 1 **A View from the Conservation of** 

Chapter 2 **Useful Work and Gibbs Energy 29** 

**Section 2 Statistical Thermodynamics 45** 

**Energy to Chemical Thermodynamic 3**  Ahmet Gürses and Mehtap Ejder-Korucu

Chapter 3 **Gibbs Free Energy Formula for Protein Folding 47** 

Chapter 5 **Thermodynamics' Microscopic Connotations 119**  A. Plastino, Evaldo M. F. Curado and M. Casas

**Section 3 Property Prediction and Thermodynamics 133** 

Chapter 7 **Thermodynamic Properties and Applications** 

Chapter 8 **Thermodynamics Simulations Applied to** 

Elisabeth Blanquet and Ioana Nuta

**Channels and Thermodynamic Analogies 83** 

Chapter 6 **Group Contribution Methods for Estimation of Selected** 

Zdeňka Kolská, Milan Zábranský and Alena Randová

**Gas-Solid Materials Fabrication Processes 191** 

**of Modified van-der-Waals Equations of State 163** 

**Physico-Chemical Properties of Organic Compounds 135** 

Chapter 4 **Information Capacity of Quantum Transfer** 

## Contents

## **Preface XIII**


#### X Contents


Contents VII

Chapter 20 **Fuzzy Spheres Decays and Black Hole Thermodynamics 501**

**A Science Citation Index Expanded-Based Analysis 519** 

Chapter 21 **Bibliometric Analysis of Thermodynamic Research:** 

Hui-Zhen Fu and Yuh-Shan Ho

C.A.S. Silva


VI Contents

**Section 4 Material and Products 215** 

Lin Li

Rıza Atav

L.E. Panin

Chapter 9 **Application of Thermodynamics** 

Chapter 10 **Thermodynamics of Wool Dyeing 247** 

Chapter 11 **Mesomechanics and Thermodynamics of** 

Chapter 12 **Thermodynamics of Resulting Complexes**

Chapter 13 **Thermodynamics of Hydration in Minerals: How to Predict These Entities 339**

Chapter 15 **Statistical Thermodynamics of Lattice Gas** 

Vasiliy Fefelov, Vitaly Gorbunov,

**Section 5 Non-Equilibrium Thermodynamics 417** 

**Section 6 Thermodynamics in Diverse Areas 461**

**Models of Multisite Adsorption 389** 

Chapter 16 **Influence of Simulation Parameters on the Excitable** 

Chapter 18 **Thermodynamics of Microarray Hybridization 463** Raul Măluţan and Pedro Gómez Vilda

Chapter 19 **Probing the Thermodynamics of Photosystem I by** 

Xuejing Hou and Harvey J.M. Hou

**Spectroscopic and Mutagenic Methods 483** 

Alexander Myshlyavtsev and Marta Myshlyavtseva

**Media Behaviour – The Case of Turbulent Mixing 419**

**Three-Heat-Source Absorption Refrigerators 445** Paiguy Armand Ngouateu Wouagfack and Réné Tchinda

Yu Liu and Kui Wang

Philippe Vieillard

Adela Ionescu

Chapter 17 **ECOP Criterion for Irreversible** 

Chapter 14 **Thermodynamics and Kinetics in**

**and Kinetics in Materials Engineering 217** 

**Nanostructural Transitions in Biological Membranes** 

**the Synthesis of Monodisperse Nanoparticles 371**  Nong-Moon Hwang, Jae-Soo Jung and Dong-Kwon Lee

**Under the Action of Steroid Hormones 263** 

**Between Cyclodextrins and Bile Salts 305** 

Preface

This book is a result of a careful selection of scientific contributions involved in the thermodynamic area and it is titled "Thermodynamics - Fundamentals and Its Application in Science". Thermodynamics is very important for the description of phenomena in different fields on science. Therefore, this book contains chapters describing the fundamentals and the diverse applications in different areas under development, which allow the access of different kind of readers; for instance,

The book is divided in six sections and the classification was done according to the purpose, relevance and approaches employed in the development of the contributions.

The first section describes the classical thermodynamics, where firstly an overview about classical thermodynamics considering diverse fundamental concepts of the area is described. This section also has a contribution presenting the mechanism of useful

The second section includes some chapters based on statistical mechanics, for instance, one of the chapters described the protein folding phenomena based on Gibbs free energy through the use of quantum mechanics, topic of high importance currently. On the other hand, another of the contributions in this section describes the information capacity of quantum transfer channels and thermodynamics analogies. The last chapter of this section introduces some axioms which allow one to derive the MaxEnt equations and viceversa, giving an alternative foundation for equilibriums statistical mechanics.

The property prediction in thermodynamics is presented in the following section. A chapter explaining the use and implementation of group contribution methods for property prediction of organic compounds is firstly described. The description of pure gases and multi/component fluid systems is presented in another chapter, which in fact used a modified version of the Van der Waals equation. The last chapter is this section illustrates the interest area of macroscopic modelling on the thermodynamics simulation and gives some interesting examples in different domains in the material

The fourth section contains the application of some thermodynamic insights in the material and products area. One of the chapters introduces some computational

and product design areas employing some predicted properties.

bachelor and postgraduate students, researchers, etc.

work and heat production in reversible systems.

## Preface

This book is a result of a careful selection of scientific contributions involved in the thermodynamic area and it is titled "Thermodynamics - Fundamentals and Its Application in Science". Thermodynamics is very important for the description of phenomena in different fields on science. Therefore, this book contains chapters describing the fundamentals and the diverse applications in different areas under development, which allow the access of different kind of readers; for instance, bachelor and postgraduate students, researchers, etc.

The book is divided in six sections and the classification was done according to the purpose, relevance and approaches employed in the development of the contributions.

The first section describes the classical thermodynamics, where firstly an overview about classical thermodynamics considering diverse fundamental concepts of the area is described. This section also has a contribution presenting the mechanism of useful work and heat production in reversible systems.

The second section includes some chapters based on statistical mechanics, for instance, one of the chapters described the protein folding phenomena based on Gibbs free energy through the use of quantum mechanics, topic of high importance currently. On the other hand, another of the contributions in this section describes the information capacity of quantum transfer channels and thermodynamics analogies. The last chapter of this section introduces some axioms which allow one to derive the MaxEnt equations and viceversa, giving an alternative foundation for equilibriums statistical mechanics.

The property prediction in thermodynamics is presented in the following section. A chapter explaining the use and implementation of group contribution methods for property prediction of organic compounds is firstly described. The description of pure gases and multi/component fluid systems is presented in another chapter, which in fact used a modified version of the Van der Waals equation. The last chapter is this section illustrates the interest area of macroscopic modelling on the thermodynamics simulation and gives some interesting examples in different domains in the material and product design areas employing some predicted properties.

The fourth section contains the application of some thermodynamic insights in the material and products area. One of the chapters introduces some computational results on the designing of advances material. A wool dyeing phenomenon described by thermodynamics is presented in another contribution. On the other hand, some authors talk about nanostructural transition in biological membranes under the action of steroid hormones. In this section, a chapter highlighting the importance of improving the understanding of molecular recognition mechanics in supramolecular systems and the design and synthesis of new supramolecular systems based on different kinds of cyclodextrins is also presented. The use of thermodynamics in the mineral field is presented describing the hydration of minerals providing several relationships illustrated by examples exhibiting great variability closely related to the chemical and physical compound properties. The synthesis of monodisperse nanoparticles is also described in one of the chapters of this section, relying on thermodynamics and kinetic basis. The last chapter of the section talks about thermodynamics of lattice gas models of multisite adsorption.

A section with chapters presenting non equilibrium approach is the fifth section of the book. One of the chapters talks about the influence of certain parameters on excitable media behaviour, specifically describing the turbulent mixing. Moreover, the other chapter of this section presents an analytical method developed to achieve the performance optimization of irreversible three-heat-sources absorption refrigeration models having finite-rate of heat transfer, heat leakage and internal irreversibility based on an objective function named ecological coefficient performance (ECOP).

The last section contains some chapters talking about diverse applications of thermodynamics. For instance, one chapter discusses the importance of thermodynamics in microarrays hybridization, due to thermodynamics factors affect molecular interaction which in fact are not taken into account for the estimation of genetic expression in current algorithms. Another chapter describes a case study probing thermodynamics of electron transfer in photosystems using a combination of molecular genetics and sophisticated biophysical techniques, in particular, pulsed photoacoustic spectroscopy. The other chapter of this section address the black hole thermodynamics in the context of topology change, as conceived for some classes of quantum spaces called fuzzy spheres. The last chapter of the section and book shows a bibliometric study about thermodynamic contributions giving a general picture about the number of papers, institutions and countries working on certain thermodynamic topics as well as the quality of the paper by their citations.

It is expected that the collections of these chapters contributes to the state of the art in the thermodynamics area, which not only involve the fundamentals of thermodynamics, but moreover, consider the wide applications of this area in several fields.

> **Ricardo Morales-Rodriguez**  Technical University of Denmark, Denmark

**Section 1** 

**Classical Thermodynamics** 

**Section 1** 

**Classical Thermodynamics** 

X Preface

fields.

results on the designing of advances material. A wool dyeing phenomenon described by thermodynamics is presented in another contribution. On the other hand, some authors talk about nanostructural transition in biological membranes under the action of steroid hormones. In this section, a chapter highlighting the importance of improving the understanding of molecular recognition mechanics in supramolecular systems and the design and synthesis of new supramolecular systems based on different kinds of cyclodextrins is also presented. The use of thermodynamics in the mineral field is presented describing the hydration of minerals providing several relationships illustrated by examples exhibiting great variability closely related to the chemical and physical compound properties. The synthesis of monodisperse nanoparticles is also described in one of the chapters of this section, relying on thermodynamics and kinetic basis. The last chapter of the section talks about

A section with chapters presenting non equilibrium approach is the fifth section of the book. One of the chapters talks about the influence of certain parameters on excitable media behaviour, specifically describing the turbulent mixing. Moreover, the other chapter of this section presents an analytical method developed to achieve the performance optimization of irreversible three-heat-sources absorption refrigeration models having finite-rate of heat transfer, heat leakage and internal irreversibility based on an objective function named ecological coefficient performance (ECOP).

The last section contains some chapters talking about diverse applications of thermodynamics. For instance, one chapter discusses the importance of thermodynamics in microarrays hybridization, due to thermodynamics factors affect molecular interaction which in fact are not taken into account for the estimation of genetic expression in current algorithms. Another chapter describes a case study probing thermodynamics of electron transfer in photosystems using a combination of molecular genetics and sophisticated biophysical techniques, in particular, pulsed photoacoustic spectroscopy. The other chapter of this section address the black hole thermodynamics in the context of topology change, as conceived for some classes of quantum spaces called fuzzy spheres. The last chapter of the section and book shows a bibliometric study about thermodynamic contributions giving a general picture about the number of papers, institutions and countries working on certain thermodynamic

It is expected that the collections of these chapters contributes to the state of the art in the thermodynamics area, which not only involve the fundamentals of thermodynamics, but moreover, consider the wide applications of this area in several

> **Ricardo Morales-Rodriguez**  Technical University of Denmark,

> > Denmark

thermodynamics of lattice gas models of multisite adsorption.

topics as well as the quality of the paper by their citations.

**Chapter 1** 

© 2012 Gürses and Ejder-Korucu, licensee InTech. This is an open access chapter distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/3.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is

and reproduction in any medium, provided the original work is properly cited.

© 2012 The Author(s). Licensee InTech. This chapter is distributed under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/3.0), which permits unrestricted use, distribution,

properly cited.

**Figure 1.** Some examples showing the existence of the conservation of energy law

typical examples of the existence of the law.

**A View from the Conservation of** 

Ahmet Gürses and Mehtap Ejder-Korucu

http://dx.doi.org/10.5772/51383

**1. Introduction** 

Additional information is available at the end of the chapter

**Energy to Chemical Thermodynamics** 

According to the **conservation of energy law**, **energy**, which is the capacity to do work or to supply heat, can be neither created nor destroyed; it can only be converted from one form into another. For example, the water in a reservoir of dam has potential energy because of its height above the outlet stream but has no kinetic energy because it is not moving. As the water starts to fall over the dam, its height and **potential energy**, *(Ep)* is energy due to position or any other form of stored energy, decrease while its velocity and **kinetic energy***, (EK)* is the energy related to the motion of an object with mass m and velocity v, increase. The total of potential energy plus kinetic energy always remains constant. When the water reaches the bottom and dashes against the rocks or drives the turbine of a generator, its kinetic energy is converted to other forms of energy-perhaps into heat that raises the temperature of the water or into electrical energy [6]. If any fuel is burned in an open medium, its energy is lost almost entirely as heat, whereas if it is burned in a car engine; a portion of the energy is lost as work to move the car, and less is lost as heat. These are also

**Chapter 1** 
