Mohammad Hossein Keshavarz

Predictive Modeling in Polymer Science: Properties and Performance offers an in-depth look at contemporary techniques used to forecast polymer characteristics, emphasizing their cost-effectiveness and suitability for specific design and manufacturing needs. The book explores diverse prediction approaches and models, equipping readers with a thorough understanding of how polymers behave and perform under various conditions. Key material attributes—such as flammability, solubility, intrinsic viscosity, glass transition temperature, and refractive index—are examined, helping users appreciate the science behind optimizing polymer properties for superior material performance. Beyond foundational methods, the book highlights practical strategies for designing polymers tailored to particular applications, ultimately saving research time and production resources. It serves as a comprehensive resource for scientists, engineers, and industry professionals seeking to predict, refine, and enhance polymer properties for innovative material solutions. By integrating theory with real-world examples, the guide supports informed decision-making in modern polymer science.

This publication addresses the critical need for chemists engaged in the synthesis of new energetic compounds to comprehensively evaluate physical and thermodynamic properties, as well as sensitivity to various stimuli. The book delves into established and emerging methods for predicting key properties such as crystal density, heat of formation, and melting points, providing a thorough understanding of the subject matter. In this revised edition, we present updated insights across all chapters, exploring topics like enthalpy and entropy of fusion, heat of sublimation, and correlations among different types of sensitivities. Additionally, three new chapters focus on the assessment of energetic metal-organic complexes, including energetic metal-organic frameworks (MOFs) and energetic polymers, alongside strategies for predicting properties of novel energetic compounds. This book is an essential resource for researchers and practitioners in the field, offering practical techniques and a solid foundation for advancing the synthesis and application of energetic materials. Its relevance extends to both academic and industrial settings, making it a vital addition to the literature on energetic compounds. This book uniquely integrates theoretical methods with practical applications for predicting properties of energetic compounds.It addresses the gap in understanding the sensitivity and stability of new materials.Key features include updated methodologies, new chapters on metal-organic complexes, and comprehensive coverage of critical properties.

Due to the advances of various methods for the prediction of toxicity of organic compounds and ionic liquids (ILs), it is necessary to review these methods for scientists and students. It is essential to compare the advantages and shortcomings of these methods. Since many organic compounds and ILs are synthesized each year, this book introduces suitable models for the assessment of their toxicities. This book reviews the best predictive methods for the prediction of toxicity of organic compounds and ILs, which were derived by in vitro or in vivo experiments. Different available quantitative structure-toxicity relationship (QSTR) models based on various descriptors have been discussed to predict toxicity parameters such as LD50 (50% lethal dose), EC50 (the concentration of the desired IL that produces mortality of 50 percent of the bacterial population) and log(IGC50-1) (logarithm of 50% growth inhibitory concentration of T. pyriformis) of various classes of organic compounds and ILs. The reliability of these methods is compared and discussed. Each chapter contains some complimentary problems with their answers, which can improve the experience of students and researchers. The introduced subjects are suitable for advanced students in chemistry, biochemistry, medicinal chemistry, and chemical engineering.

The combustion properties of organic materials are used to assess their safety specifications. This knowledge is necessary to avoid potentially disastrous fires. The experimental determination of the combustion properties of a new organic compound is laborious and sometimes even impossible. This book describes methods for the determination and prediction of the combustion properties of organic compounds, along with some examples and exercises. This 2nd Edition includes an updated and improved presentation of the applicationnof different new models for reliable prediction of diverse aspects of flammability of organic compounds.

For a chemist who is concerned with the synthesis of new energetic compounds, it is essential to be able to assess physical and thermodynamic properties, as well as the sensitivity, of possible new energetic compounds before synthesis is attempted. Various approaches have been developed to predict important aspects of the physical and thermodynamic properties of energetic materials including (but not limited to): crystal density, heat of formation, melting point, enthalpy of fusion and enthalpy of sublimation of an organic energetic compound. Since an organic energetic material consists of metastable molecules capable of undergoing very rapid and highly exothermic reactions, many methods have been developed to estimate the sensitivity of an energetic compound with respect to detonationcausing external stimuli such as heat, friction, impact, shock and electrostatic discharge. This book introduces these methods and demonstrates those methods which can be easily applied.

This book discusses methods for the assessment of energetic compounds through heat of detonation, detonation pressure, velocity and temperature, Gurney energy and power. The authors focus on the detonation pressure and detonation velocity of non-ideal aluminized energetic compounds. This 2nd Edition includes an updated and improved presentation of simple, reliable methods for the design, synthesis and development of novel energetic compounds.

The combustion properties of organic materials are used to assess their safety specifications. This knowledge is necessary to avoid potentially disastrous fires. The experimental determination of the combustion properties of a new organic compound is laborious and sometimes even impossible. This book describes methods for the determination and prediction of the combustion properties of organic compounds, along with some examples and exercises.