Macromolecular Simulations

A Technical Guide to Computational Polymer Science
Erscheinungsjahr 2026
ISBN: 978-3-032-35901-8
Verlag: Springer Nature Switzerland AG

Buch, Englisch, 393 Seiten, Format (B × H): 155 mm x 235 mm

This book addresses the fundamental question of how computational simulations can be used to understand the behavior of polymer systems. Polymer science is a cornerstone of materials science and engineering, underpinning countless applications in industries ranging from plastics and textiles to pharmaceuticals and biotechnology. Understanding the behavior of polymers at the molecular level is crucial for designing innovative materials with tailored properties. However, the complexity of these systems demands advanced tools and techniques, which this book covers in-depth.

This book covers molecular dynamic simulations and how they can be used to understand the dynamics, structure, and thermodynamics of polymer systems. It details polymer crystallization theory, a process critical to a material’s properties and applications, and discusses different aspects of crystallization, such as nucleation, growth, and morphology. Computational techniques, such as Monte Carlo simulations and molecular dynamics, used to simulate and analyze polymer systems are described. Readers are also presented with several exercises, applications, and case studies, including sample codes in Python and C++, showcasing how computer simulations can be used to understand polymeric materials.

This book is tailored to researchers in materials science, chemical engineering, and related fields, as well as graduate students seeking a comprehensive introduction to computational polymer science. It also serves as a valuable resource for industry professionals looking to use simulations in product development and innovation. It provides practical, hands-on guidance on computational simulations in complex polymer systems, empowering readers with the knowledge and skills needed to understand polymers and design novel materials.

Zielgruppe

Graduate

Autoren/Hrsg.

Zerze, Hasan

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Physik Quantenphysik Atom- und Molekülphysik
• Naturwissenschaften Physik Physik Allgemein Theoretische Physik, Mathematische Physik, Computerphysik
• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde

Inhaltsverzeichnis

Chain statistics.- Scaling laws for macromolecules.- Entanglement.- Glass transition.- Crystallization.- Molecular dynamics (MD) models.- Constructing MD Simulations.- Analysis Methods.- Monte Carlo (MC) models.- Constructing MC Simulations.- Analysis Methods.

Über Autor(innen)

Dr. Hasan Zerze is a researcher and educator specializing in computational polymer science, with a focus on understanding their crystallization behavior. In 2012, he obtained his Ph.D. in chemical engineering from the Middle East Technical University (METU) in Ankara, Turkey. He has held postdoctoral research positions at Lehigh University, where he explored research problems such as self-assembly of DNA-coded particle systems, binary colloidal crystallization, and the nucleation and growth of polymer crystallization. Currently, Dr. Zerze is a full-time instructor in the William Brookshire Department of Chemical and Biomolecular Engineering at the University of Houston. His work has been published in many reputable journals and he has been featured on the cover of “The Journal of Chemical Physics.”