Dataset Information

Interfacial Contact Behavior between CNTs and AgNW with Molecular Dynamics Simulation.

ABSTRACT: The behavior at an interface between carbon nanotubes (CNTs) and silver nanowire (AgNW) could hardly be observed experimentally on an atomic scale, and the interaction is difficult to accurately calculate due to nanometer size effects. In this work, the contact behavior is studied with the molecular dynamics (MD) simulation, which indicates that the CNTs and AgNW can move towards each other to form aligned structures with their interfaces in full contact. In these different composite systems, nanotubes may either keep their form of an inherent cylindrical structure or completely collapse into the nanoribbons that can tightly scroll on the AgNW periphery while wrapping it in a core-shell structure. Thus, the atomic configuration evolution that is affected by the van der Waals (vdW) interaction is closely analyzed to assist the understanding of interfacial contact behavior.

SUBMITTER: Cui J

PROVIDER: S-EPMC7142578 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Interfacial Contact Behavior between CNTs and AgNW with Molecular Dynamics Simulation.

Cui Jianlei J Mei Huanhuan H Zhang Jianwei J Fan Zhengjie Z Yang Jun J Wang Wenjun W Tohmyoh Hironori H Mei Xuesong X

Materials (Basel, Switzerland) 20200312 6

The behavior at an interface between carbon nanotubes (CNTs) and silver nanowire (AgNW) could hardly be observed experimentally on an atomic scale, and the interaction is difficult to accurately calculate due to nanometer size effects. In this work, the contact behavior is studied with the molecular dynamics (MD) simulation, which indicates that the CNTs and AgNW can move towards each other to form aligned structures with their interfaces in full contact. In these different composite systems, na ...[more]

PMID: 32178440

Similar Datasets

Project description:Heavy oil and bitumen play a vital role in the global energy supply, and to unlock such resources, thermal methods, e.g., steam injection, are applied. To improve the performance of these methods, different additives, such as air, solvents, and chemicals, can be used. As a subset of chemicals, surfactants are one of the potential additives for steam-based bitumen recovery methods. Molecular interactions between surfactant/steam/bitumen have not been addressed in the literature. This paper investigates molecular interactions between anionic surfactants, steam, and bitumen in high-temperature and high-pressure conditions. For this purpose, a real Athabasca oil sand composition is employed to assess the phase behavior of surfactant/steam/bitumen under in-situ steam-based bitumen recovery. Two different asphaltene architectures, archipelago and Island, are used to examine the effect of asphaltene type on bitumen's interfacial behavior. The influence of having sulfur heteroatoms in a resin structure and a benzene ring's effect in an anionic surfactant structure on surfactant-steam-bitumen interactions are investigated systematically. The outputs are supported by different analyses, including radial distribution functions (RDFs), mean squared displacement (MSD), radius of gyration, self-diffusion coefficient, solvent accessible surface area (SASA), interfacial thickness, and interaction energies. According to MD outputs, adding surfactant molecules to the steam phase improved the interaction energy between steam and bitumen. Moreover, surfactants can significantly improve steam emulsification capability by decreasing the interfacial tension (IFT) between bitumen and the steam phase. Asphaltene architecture has a considerable effect on the interfacial behavior in such systems. This study provides a better and more in-depth understanding of surfactant-steam-bitumen systems and spotlights the interactions between bitumen fractions and surfactant molecules under thermal recovery conditions.

Dataset Information

Interfacial Contact Behavior between CNTs and AgNW with Molecular Dynamics Simulation.

Publications

Interfacial Contact Behavior between CNTs and AgNW with Molecular Dynamics Simulation.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets