Contents

## **Preface XI**


Preface

sive study.

single-crystal Cu, and drug delivery systems.

trial revolution "Production 4.0."

plexes, polyelectrolytes, and proteins.

Maxwell mechanical stress induced by high-electric fields.

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

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‐

**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‐

**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‐

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

**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‐
