Challenges and Advances in Computational Chemistry and Physics

Transcription

1 Challenges and Advances in Computational Chemistry and Physics Volume 25 Series editor Jerzy Leszczynski Department of Chemistry and Biochemistry Jackson State University, Jackson, MS,

2 This book series provides reviews on the most recent developments in computational chemistry and physics. It covers both the method developments and their applications. Each volume consists of chapters devoted to the one research area. The series highlights the most notable advances in applications of the computational methods. The volumes include nanotechnology, material sciences, molecular biology, structures and bonding in molecular complexes, and atmospheric chemistry. The authors are recruited from among the most prominent researchers in their research areas. As computational chemistry and physics is one of the most rapidly advancing scientific areas such timely overviews are desired by chemists, physicists, molecular biologists and material scientists. The books are intended for graduate students and researchers. More information about this series at

3 Manoj K. Shukla Veera M. Boddu Jeffery A. Steevens Reddy Damavarapu Jerzy Leszczynski Editors Energetic Materials From Cradle to Grave 123

4 Editors Manoj K. Shukla US Army Engineer Research and Development Center Vicksburg, MS Veera M. Boddu US Department of Agriculture Agricultural Research Service Peoria, IL Reddy Damavarapu US Army Armament Research, Development and Engineering Center Picatinny, NJ Jerzy Leszczynski Jackson State University Jackson, MS Jeffery A. Steevens US Army Engineer Research and Development Center Vicksburg, MS ISSN ISSN (electronic) Challenges and Advances in Computational Chemistry and Physics ISBN ISBN (ebook) DOI / Library of Congress Control Number: Springer International Publishing AG 2017 This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodology now known or hereafter developed. The use of general descriptive names, registered names, trademarks, service marks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. The publisher, the authors and the editors are safe to assume that the advice and information in this book are believed to be true and accurate at the date of publication. Neither the publisher nor the authors or the editors give a warranty, express or implied, with respect to the material contained herein or for any errors or omissions that may have been made. The publisher remains neutral with regard to jurisdictional claims in published maps and institutional affiliations. Printed on acid-free paper This Springer imprint is published by Springer Nature The registered company is Springer International Publishing AG The registered company address is: Gewerbestrasse 11, 6330 Cham, Switzerland

5 Preface With a great pleasure, we take this opportunity to bring the current volume Energetic Materials: From Cradle to Grave under the series Challenges and Advances in Computational Chemistry and Physics. This volume brings experimentalists and theoreticians on a common platform integrating recent advances in the Cradle to Grave of munition compounds through scholarly contributions. The 13 contributed chapters included in this volume cover wide area ranging from design and development of munitions, nanomaterials in munitions application, fate and transport, and munition-induced toxicity. Chapter High Performance, Low Sensitivity: The Impossible (or Possible) Dream? contributed by Politzer and Murray discusses the design and development of high-performance and low-sensitivity munitions (insensitive munitions), their characteristics, and how and if such dream can be materialized. Chapter Recent Advances in Gun Propellant Development: From Molecules to Materials by Rozumov provides an overview of recent advances in the development of gun propellants including making the gun propellant formulations less sensitive to shock and thermal stimuli. The utilization of quantitative structure property relationships (QSPR) models in the design and development of munition compounds including prediction of various properties has been the focus of the next chapter by Fayet and Rotureau. The use of energetic polymers is expected to be beneficial since they contribute several advantageous characteristics such as temperature and pressure stabilities, produce less smoke, and so on. The recent advances in the synthesis and applications of energy polymers have been reviewed by Paraskos in Chapter Energetic Polymers: Synthesis and Applications. The large surface area and enhanced reactivity of nanoscale metallic powder can be utilized as an efficient pyrophoric materials. In Chapter Pyrophoric Nanomaterials, Haines et al. present an overview of recent progress in pyrophoric nanomaterials including pyrophoric foams and various safety consideration. In the rocket motor design, the information about the burning rate of propellant plays an important role. Isert and Son have reviewed the relationship between flame structure and burning rate for ammonium perchlorate composite propellants in Chapter The Relationship Between Flame Structure and Burning Rate for Ammonium v

6 vi Preface Perchlorate Composite Propellants. Picatinny Arsenal FRAGmentation (PAFRAG) is used to evaluate explosive fragmentation ammunition lethality and safe separation distance without costly arena fragmentation tests. The fundamentals of this methodology and applications have been reviewed in the next chapter by Gold. In Chapter Grain-Scale Simulation of Shock Initiation in Composite High Explosives, Austin et al. have detailed the application of single- and multi-crystal simulation to understand response and detailed chemical and physical processes for energetic material safety. In the next chapter, Mukherjee and Davari have reviewed the development of various computational models to investigate fate, transport, and evolution of energetic nanomaterials. In Chapter Physical Properties of Select Explosive Components for Assessing Their Fate and Transport in the Environment, Boddu et al. have reviewed the physical properties for assessing the fate and transport of select munition compounds in the environment. In Chapter High Explosives and Propellants Energetics: Their Dissolution and Fate in Soils, Dontsova and Taylor have reviewed the dissolution and fate of high explosives and propellants in soils while in the following chapter, Taylor et al. have reviewed the fate and dissolution of insensitive munitions formulations in the soils. The last chapter by Lotufo provides a comprehensive overview of toxicity and bioaccumulation of energetic compounds in the aquatic and soil organisms and in terrestrial plants. We take this opportunity to thank all contributors for devoting their time and hard work to make this project a success. We would like to thank Dr. Elizabeth A. Ferguson, Senior Science Technical Manager and Lead Technical Director for Environmental Quality and Installations, US Army Engineer Research and Development Center, Vicksburg, Mississippi,, for continuous support and encouragement to publish this book. Of course, many thanks go to our family members and friends. Without their support, the development and completion of the book would not have been possible. Vicksburg, MS, Peoria, IL, Vicksburg, MS, Picatinny, NJ, Jackson, MS, Manoj K. Shukla Veera M. Boddu Jeffery A. Steevens Reddy Damavarapu Jerzy Leszczynski

7 Contents High Performance, Low Sensitivity: The Impossible (or Possible) Dream?... 1 Peter Politzer and Jane S. Murray Recent Advances in Gun Propellant Development: From Molecules to Materials Eugene Rozumov How to Use QSPR Models to Help the Design and the Safety of Energetic Materials Guillaume Fayet and Patricia Rotureau Energetic Polymers: Synthesis and Applications Alexander J. Paraskos Pyrophoric Nanomaterials Chris Haines, Lauren Morris, Zhaohua Luan and Zac Doorenbos The Relationship Between Flame Structure and Burning Rate for Ammonium Perchlorate Composite Propellants Sarah Isert and Steven F. Son PAFRAG Modeling and Experimentation Methodology for Assessing Lethality and Safe Separation Distances of Explosive Fragmentation Ammunitions Vladimir M. Gold Grain-Scale Simulation of Shock Initiation in Composite High Explosives Ryan A. Austin, H. Keo Springer and Laurence E. Fried Computational Modeling for Fate, Transport and Evolution of Energetic Metal Nanoparticles Grown via Aerosol Route Dibyendu Mukherjee and Seyyed Ali Davari vii

8 viii Contents Physical Properties of Select Explosive Components for Assessing Their Fate and Transport in the Environment Veera M. Boddu, Carmen Costales-Nieves, Reddy Damavarapu, Dabir S. Viswanath and Manoj K. Shukla High Explosives and Propellants Energetics: Their Dissolution and Fate in Soils Katerina Dontsova and Susan Taylor Insensitive Munitions Formulations: Their Dissolution and Fate in Soils Susan Taylor, Katerina Dontsova and Marianne Walsh Toxicity and Bioaccumulation of Munitions Constituents in Aquatic and Terrestrial Organisms Guilherme R. Lotufo Index