Journal of Nanomaterials

Computational Modeling of Physical and Chemical Properties of Nanomaterials


Publishing date
14 Aug 2015
Status
Published
Submission deadline
27 Mar 2015

Lead Editor

1Yangtze University, Jingzhou, China

2Central South University, Changsha, China

3Actinium Chemical Research, Rome, Italy

4West University of Timisoara, Timisoara, Romania

5Universidade Federal do Ceará, Fortaleza, Brazil


Computational Modeling of Physical and Chemical Properties of Nanomaterials

Description

Computation modeling is a powerful tool to accurately predict and explore the fundamental properties of nanomaterials. In particular, the practical applications of nanostructured system (e.g., in structural engineering, functionalization of nanomaterials, and computational design) rely on the comprehensive understanding of their physical and chemical properties. The recent development of parallel computer clusters offers powerful computational capabilities to calculate the fundamental properties of complex nanostructures and to simulate physicochemical processes. The framework of the Density Functional Theory provides a computational quantum mechanical method to predict the electronic structure of many-body systems with high accuracy, and it is widely used to study the ground states of various nanomaterials. Recent advances in computational modeling of fundamental properties of nanomaterials not only provided better insight into the mechanisms underlying reaction processes, but also facilitated the practical applications of nanostructured systems.

We invite researchers to contribute original research articles as well as review articles that are devoted to the comprehension of intrinsic properties of nanomaterials, the relationship between the structural engineering and the properties of nanomaterials, modeling and simulation of nanodevices, and the modulation of physical chemistry properties of functional nanomaterials. We are particularly interested in articles describing the knowledge of physicochemical processes of nanosystems, the interaction between nanomaterials and environment for the achievement of practical applications, new insight into novel nanomaterials, modulation of properties of nanomaterials by computational design, and recent improvements on computational modeling methods.

Potential topics include, but are not limited to:

  • Computational modeling of various nanostructured materials, such as one-, two-, and three-dimensional nanomaterials
  • Physical chemistry properties of two-dimensional nanomaterials and their modulation
  • Recent improvements on computational modeling methods
  • Chemical functionalization of nanomaterials and nanocomposites for potential applications
  • Transport properties of nanomaterials for potential applications of nanodevices
  • Accurate prediction of nanosystems and proper description of intermolecular interactions (topological insulator, nanomaterials, and their heterostructures, etc.)
  • Computational study of surface and interface sciences (interaction between gas and biomolecules on the surface of nanostructured materials)

Articles

  • Special Issue
  • - Volume 2015
  • - Article ID 915820
  • - Editorial

Computational Modeling of Physical and Chemical Properties of Nanomaterials

Hui Zeng | Meng-Qiu Long | ... | Jeanlex S. de Sousa
  • Special Issue
  • - Volume 2015
  • - Article ID 179621
  • - Research Article

Effects of Dielectric Environment on Phase Resonance in Compound Grating

Y. Xiao | Z. M. Liu | ... | H. J. Li
  • Special Issue
  • - Volume 2015
  • - Article ID 842937
  • - Research Article

Self-Consistent Calculation on the Time-Dependent Electrons Transport Properties of a Quantum Wire

J. Chuen | D. Y. Li | ... | L. X. Shao
  • Special Issue
  • - Volume 2015
  • - Article ID 931429
  • - Research Article

Computational Analysis for Morphological Evolution in Pyrolysis for Micro/Nanofabrication

Myeongseok Yang | Wooju Lee | ... | Dongchoul Kim
  • Special Issue
  • - Volume 2015
  • - Article ID 237520
  • - Research Article

Atomistic Modeling of Mechanical Characteristics of CNT-Polyethylene with Interfacial Covalent Interaction

Qi-lin Xiong | Xiao-geng Tian
  • Special Issue
  • - Volume 2015
  • - Article ID 812617
  • - Research Article

Influence of Shell Parameters on Optical Properties of Spherical Metallic Core-Oxide Shell Nanoparticles

Victor K. Pustovalov | Liudmila G. Astafyeva
  • Special Issue
  • - Volume 2015
  • - Article ID 810659
  • - Research Article

Symmetry-Dependent Spin Transport Properties and Spin-Filter Effects in Zigzag-Edged Germanene Nanoribbons

Can Cao | Mengqiu Long | Xiancheng Mao
  • Special Issue
  • - Volume 2015
  • - Article ID 538180
  • - Research Article

First Principles Study of Electronic and Magnetic Properties of Co-Doped Armchair Graphene Nanoribbons

Biao Li | Dahai Xu | ... | Hui Zeng
  • Special Issue
  • - Volume 2015
  • - Article ID 482698
  • - Research Article

Finite Element Modeling of Multiscale Diffusion in Intercalated Nanocomposites

Antonio Greco | Alfonso Maffezzoli
Journal of Nanomaterials
 Journal metrics
Acceptance rate49%
Submission to final decision69 days
Acceptance to publication29 days
CiteScore3.200
Impact Factor1.980
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