Preface

This book is devoted to a description of the modeling of nanosystems and a detailed exposi‐ tion of the application of molecular dynamics methods to problems from various fields of technology: material science, the formation of composite molecular complexes, and trans‐ port of nanosystems. The research results of the modeling of various nanosystems are pre‐ sented: soft supramolecular nanostructures, metallic nanosized crystals, nanosized beams of single-crystal Cu, and drug delivery systems.

A collection of five scientific chapters on the application of molecular dynamics methods to the simulation of different nanosystems is presented. Each chapter represents a comprehen‐ sive study.

**Chapter 1** is devoted to the analysis of the value of the method of molecular dynamics for solving the problem "Designing Materials with Controlled Properties" of the modern indus‐ trial revolution "Production 4.0."

**Chapter 2** presents the theoretical background of the molecular dynamics simulations of the design and assembly of soft supramolecular structures based on small building blocks and also provides an overview of the available MD-based methods, including path-based and alchemical-free energy calculations. Practical instructions on the selection of methods and post-treatment procedures are introduced. Relevant examples in which noncovalent interac‐ tions dominate are presented. Several examples are presented in which simulations are used for establishing the contributions of NCI to the free energy in systems: host-guest com‐ plexes, polyelectrolytes, and proteins.

In **Chapter 3**, the atomic mechanisms governing the strength of nanosized metallic crystals on the basis of size and orientation effects, the temperature dependence of strength and atomism of fracture of body-centered cubic crystals under triaxial uniform (hydrostatic) ten‐ sion, and the concept of local instability are described. The molecular dynamics simulations and experimental studies of the deformation and failure of tungsten and molybdenum nanocrystals are presented. Simulation methods based on the molecular dynamics methods and extended Finnis-Sinclair semi-empirical potential are used. The *in situ* mechanical load‐ ing of nanosized crystals in the field-induced mechanical experiments is realized using the Maxwell mechanical stress induced by high-electric fields.

**Chapter 4** presents the molecular dynamics simulations of nanosized beams of single-crystal Cu with two different crystallographic orientations and with square-shaped defects, loaded in displacement-controlled tension until ruptured. Research methods are based on the mo‐ lecular dynamics methods and used a program LAMMPS with an EAM potential for model‐ ing the atomic interactions. Simulation showed various processes of plastic deformation in the field of defects and allowed to establish the complex behavior of defects.

**Chapter 5** presents different applications of atomistic and coarse-grain (CG) molecular dy‐ namics simulations to drug delivery systems (DDSs). An excellent detailed review of the modeling in this area is also presented. Different applications of drug delivery carriers, such as liposomes, polymeric micelles, and polymersomes using atomistic and CG molecular dy‐ namics simulations, are investigated.

The information from this book will be useful for engineers, technologists, researchers, and postgraduate students interested in the study of the whole complex of computer simulation based on the concept of molecular dynamics methods for the task of designing and produc‐ ing nanomaterials and nanosystems with controlled properties.

I would like to express my appreciation to all the contributors of this book. My special thanks go to the Author Service Manager, **Ms. Anita Condic**, and other staff at InTech pub‐ lishing for their kind support and great efforts in bringing this book to completion.

### **Prof. Alexander Vakhrushev**

**Chapter 1**

**Provisional chapter**

**Introductory Chapter: Molecular Dynamics: Basic Tool**

**Introductory Chapter: Molecular Dynamics: Basic Tool** 

DOI: 10.5772/intechopen.79045

**of Nanotechnology Simulations for "Production 4.0"**

One of the main tasks of the modern industrial revolution "Production 4.0" is the translation of all processes preceding the actual receipt of a new product in a digital representation. Forecasts for the development of this stage of production point to the ever-increasing value of computer modeling, the urgency of which will constantly increase. It is expected that computer modeling will be invested more financial and intellectual resources. This is especially relevant for one of the main tasks of the industrial revolution "Production 4," called "designing materials with controlled properties," which is the basis for the development of effective biotechnologies and nanotechnologies. A full and exact solution to this complex problem is impossible without considering the properties and processes of the formation of materials with controlled properties at the atomic and nanoscale of mathematical description

However, specific feature of the physical processes in nanoscale systems is that the key phenomena determining the behavior of a nanoscale system in real time at the macroscale take place at small space and time scales [1, 2]. Many experimental and theoretical studies have shown that the properties of a nanoscale system depend not only on the properties of its constituent elements but also on the regularities of the spatial arrangement of the nanoelements

In this perspective, the molecular dynamics, which allows to describe the formation, evolution, and properties of the above-mentioned nanosystems in a sufficiently complete and precise manner, should become one of the methods for calculating and modeling modern

in nanosystem and the parameters of the nanoelements interaction.

**of Nanotechnology Simulations for "Production 4.0"**

© 2016 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, and reproduction in any medium, provided the original work is properly cited.

© 2018 The Author(s). Licensee IntechOpen. 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, and reproduction in any medium, provided the original work is properly cited.

**Revolution**

**1. Introduction**

and modeling.

**Revolution**

Alexander V. Vakhrushev

Alexander V. Vakhrushev

Additional information is available at the end of the chapter

Additional information is available at the end of the chapter

http://dx.doi.org/10.5772/intechopen.79045

Head of Department Mechanics of Nanostructures Institute of Mechanics, Udmurt Federal Research Center Ural Branch of the Russian Academy of Sciences, Russia

Head of Department Nanotechnology and Microsystems Kalashnikov Izhevsk State Technical University, Russia

#### **Introductory Chapter: Molecular Dynamics: Basic Tool of Nanotechnology Simulations for "Production 4.0" Revolution Introductory Chapter: Molecular Dynamics: Basic Tool of Nanotechnology Simulations for "Production 4.0" Revolution**

DOI: 10.5772/intechopen.79045

Alexander V. Vakhrushev Alexander V. Vakhrushev

Additional information is available at the end of the chapter Additional information is available at the end of the chapter

http://dx.doi.org/10.5772/intechopen.79045
