近年来，碳材料一直是世界范围内科学研究的前沿领域之一。
本书内容共16章，主要介绍碳纳米管、石墨烯、富勒烯的理论力学性能及相关的复合材料。本书旨在提供理论为新型碳材料的合成和性能奠定基础。

1 Introduction
2 Molecular dynamics simulations of single-walled carbon nanotubes and polynylon66
2.1 Introduction of the polymer/ONTs nanocomposite
2.2 Simulation methods for the polynylon66/CNTs nanocomposite
2.3 Analysis of the simulation results
2.4 Influence of the initial angle of the polynylon66 chain and nanotube axis, the SWCNT radius, and length of polynylon66
on the radius of gyration
3 Interfacial interaction between polypropylene and nanotubes:A molecular dynamics simulation
3.1 Background for the carbon nanotubes and polypropylene
3.2 Theoretical methods for the PPE and CNTs
3.3 Analysis of the formation process
3.4 The interaction between four PPE chains and SWCNTs
4 Molecular dynamics simulations of the SWCNTs and polymers
4.1 Development of the SWCNTs and polymers
4.2 Simulation method for the interaction between SWCNTs and three different polymers
4.3 Analysis of the interaction between SWCNTs and three different polymers
4.4 The influence factors for the interaction between polymers and CNTs
5 Investigation of the interaction between graphene and fullerene C70 : A molecular dynamics simulation
5.1 Development of the core/shell composite nanostructures
5.2 Simulation method for the C70/carbon nanoscroll core/shell composite
5.3 The spontaneous scrolling process of graphene induced by fullerene C70
5.4 The mechanism for self-scrolling of the GNS
5.5 The influence factors for self-scrolling of the GNS
6 Condensing silver nanowires into nanoclusters through polyacetylene
6.1 Introduction of the nanocluster
6.2 Computational details for condensing silver nanowires into nanoclusters
6.3 The formation process of silver NCs/polyacetylene cores/shell composite nanoclusters
6.4 The influence factors for the condensing process
7 Formation of multiple helical structures induced by boron nitride nanotubes
7.1 Multiple helical structures and the boron nitride nanotube
7.2 Computational details for the formation of multiple helical nanostructures
7.3 The formation process of multiple helical structures
7.4 The influence of the formation of multiple helical nanostructures
8 Formation of carbon nanoscrolls from graphene sheets:A molecular dynamics study
8.1 The development of graphene and carbon nanotubes
8.2 Dynamics simulation methods for carbon nanoscrolls from graphene sheets
8.3 The spontaneous scrolling of the GNS
8.4 Interface characteristics
8.5 The mechanism for self-scrolling of the GNS
8.6 Influence factors for the formation of carbon nanoscroils
9 Formation of helical polyphenyl nanostructures on carbon nanotubes
9.1 Development for the formation of helical polyphenyl nanostructures on carbon nanotubes
9.2 Simulation method for the formation of the geometrical structures between PP and SWCNTs
9.3 The formation process of the geometrical structures
9.4 Influence factors of the formation process
10 Formation of core-shell structures from carbon nanotubes and silver nanowires
10.1 Development of the nanotube-based core-shell structure
10.2 Computational methods for Ag-carbon nanoscroll (CNS) core-shell structures
10.3 The formation of the Ag-carbon nanoscroll core-shell structure
10.4 The mechanism of the formation of the core-shell structure
10.5 Influence factors for the core-shell structure
11 Molecular dynamics study of core-shell structures from carbon nanotubes and platinum nanowires
11.1 Development of carbon nanotubes and core-shell structures
11.2 The computational methods for the interaction between CNTs and Pt NWs
11.3 The formation process of core-shell composite structures
11.4 The influence factors for the formation of the core-shell structure
12 Formation of core-shell structures from carbon nanotubes and gold nanowires: A molecular dynamics simulation
12.1 Development of the nanowire
12.2 Computat