PISBN：9780323902922
出版社：Academic Press
出版时间：2023
作者：Frenkel,Daan
主题词：Computational Modelling,Computational Chemistry,Monte Carlo Simulations,Statistical Mechanics,Hamiltonian,Lagranigan,Particle Dynamics,Molecular Dynamics,Gibbs Ensemble,Energy Modelling,Materials Chemistry,1. Introduction Part I: Basics 2. Thermodynamics And Statistical Mechanics 3. Monte Carlo Simulations 4. Molecular Dynamics Simulations 5. Computer Experiments Part Ii: Ensembles 6. Monte Carlo Simulations In Various Ensembles 7. Molecular Dynamics In Various Ensembles Part Iii: Free -Energy Calculations 8. Free Energy Calculations 9. Free Energies Of Solids 10. Free Energy Of Chain Molecules Part Iv: Advanced Techniques 11. Long-Ranged Interactions 12. Configurational Bias Monte Carlo 13. Accelerating Monte Carlo Sampling 14. Time-Scale-Separation Problems In Md 15. Rare Events 16. Mesoscopic Fluid Models Part V: Appendices A: Lagrangian And Hamiltonian B: Non-Hamiltonian Dynamics C: Non-Equilibrium Thermodynamics D: Smoothed Dissipative Particle Dynamics E: Committor For 1-D Diffusive Barrier Crossing F: Linear Response Theory: Examples G: Statistical Errors H: Integration Schemes I: Saving Cpu Time J: Reference States K: Statistical Mechanics Of The Gibbs "Ensemble" L: Overlapping Distribution For Polymers M: Some General Purpose Algorithms,1. Introduction Part I: Basics 2. Thermodynamics And Statistical Mechanics 3. Monte Carlo Simulations 4. Molecular Dynamics Simulations 5. Computer Experiments Part Ii: Ensembles 6. Monte Carlo Simulations In Various Ensembles 7. Molecular Dynamics In Various Ensembles Part Iii: Free -Energy Calculations 8. Free Energy Calculations 9. Free Energies Of Solids 10. Free Energy Of Chain Molecules Part Iv: Advanced Techniques 11. Long-Ranged Interactions 12. Configurational Bias Monte Carlo 13. Accelerating Monte Carlo Sampling 14. Time-Scale-Separation Problems In Md 15. Rare Events 16. Mesoscopic Fluid Models Part V: Appendices A: Lagrangian And Hamiltonian B: Non-Hamiltonian Dynamics C: Non-Equilibrium Thermodynamics D: Smoothed Dissipative Particle Dynamics E: Committor For 1-D Diffusive Barrier Crossing F: Linear Response Theory: Examples G: Statistical Errors H: Integration Schemes I: Saving Cpu Time J: Reference States K: Statistical Mechanics Of The Gibbs "Ensemble" L: Overlapping Distribution For Polymers M: Some General Purpose Algorithms,By-Products,Wastes,Valorization,Food Application,Bioactives,Bioavailability,Safety,Fruits And Vegetables,Cocoa,Tea,Coffee,Nuts,Cereals,Legumes,Prefaceesra Capanoglu, Maria Dolores Navarro-Hortal, Tamara Forbes-Hernández, And Maurizio Battino 1. Valorization Of Fruit And Vegetable Processing By-Products/Wastesgulay Ozkan, Deniz Günal-Köroğlu, And Esra Capanoglu 2. The Potential Of Citrus By-Products In The Development Of Functional Food And Active Packagingana Rita Soares Mateus, Silvia Barrosa, Angelina Pena, And Ana Sanches-Silva 3. Valorization Of Cocoa, Tea And Coffee Processing By-Productswasteskouame Fulbert Oussou, Gamze Guclu, Hasim Kelebek, And Serkan Selli 4. Valorization Of Wastes And Byproducts Of Nuts, Seeds, Cereals And Legumes Processinggizem Sevval Tomar, Rukiye Gundogan, Asli Can Karaca, And Michael Nickerson 5. Harnessing Value And Sustainability: Fish Waste Valorization And The Production Of Valuable Byproducts Sahana M.D., Amjad K. Balange, Layana P., And Bejawada Chanikya Naidu 6. Valorization Of Olea Europaea And Olive Oil Processing By-Products/Wastes Lorenzo Rivas-Garcia, Maria D. Navarro-Hortal, Jose M. Romero-Marquez, Juan Llopis, Tamara Y. Forbes-Hernández, Jianbo Xiao, Jose L. Quiles, And Cristina Sanchez-Gonzalez 7. Applications And Safety Aspects Of Bioactives Obtained From By-Products/Wastes Deniz Günal-Köroğlu, Ezgi Erskine, Gulay Ozkan, Esra Capanoglu, And Tuba Esatbeyoglu,Prefaceesra Capanoglu, Maria Dolores Navarro-Hortal, Tamara Forbes-Hernández, And Maurizio Battino 1. Valorization Of Fruit And Vegetable Processing By-Products/Wastesgulay Ozkan, Deniz Günal-Köroğlu, And Esra Capanoglu 2. The Potential Of Citrus By-Products In The Development Of Functional Food And Active Packagingana Rita Soares Mateus, Silvia Barrosa, Angelina Pena, And Ana Sanches-Silva 3. Valorization Of Cocoa, Tea And Coffee Processing By-Productswasteskouame Fulbert Oussou, Gamze Guclu, Hasim Kelebek, And Serkan Selli 4. Valorization Of Wastes And Byproducts Of Nuts, Seeds, Cereals And Legumes Processinggizem Sevval Tomar, Rukiye Gundogan, Asli Can Karaca, And Michael Nickerson 5. Harnessing Value And Sustainability: Fish Waste Valorization And The Production Of Valuable Byproducts Sahana M.D., Amjad K. Balange, Layana P., And Bejawada Chanikya Naidu 6. Valorization Of Olea Europaea And Olive Oil Processing By-Products/Wastes Lorenzo Rivas-Garcia, Maria D. Navarro-Hortal, Jose M. Romero-Marquez, Juan Llopis, Tamara Y. Forbes-Hernández, Jianbo Xiao, Jose L. Quiles, And Cristina Sanchez-Gonzalez 7. Applications And Safety Aspects Of Bioactives Obtained From By-Products/Wastes Deniz Günal-Köroğlu, Ezgi Erskine, Gulay Ozkan, Esra Capanoglu, And Tuba Esatbeyoglu,Understanding Molecular Simulation: From Algorithms To Applications, 3Ed
学科：O6 化学
语种：英语
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