Multiscale modeling of charge transfer in polymers with flexible backbones

2019 ◽  
Vol 21 (4) ◽  
pp. 1812-1819 ◽  
Author(s):  
Masahiro Sato ◽  
Akiko Kumada ◽  
Kunihiko Hidaka
Keyword(s):  
First Principles ◽  
Kinetic Monte Carlo ◽  
First Principles Calculations ◽  
Multi Scale ◽  
Carrier Transfer ◽  
Scale Modeling ◽  
Kinetic Monte Carlo Simulations ◽  
Multi Scale Modeling ◽  
Dynamics Simulations ◽  
Transfer Properties

In order to evaluate carrier transfer properties in polymers with flexible backbones, we have proposed a simplified multi-scale modeling approach combining molecular dynamics simulations, first-principles calculations and kinetic Monte Carlo simulations.

Pattern Selection of Surface-based Nanostructures

2000 ◽  
Vol 648 ◽  
Author(s):  
E. G. Wang ◽  
B. G. Liu ◽  
J. Wu ◽  
W. G. Zhu ◽  
Z. Zhang
Keyword(s):  
First Principles ◽  
Film Growth ◽  
Kinetic Monte Carlo ◽  
Shielding Effect ◽  
Deposition Flux ◽  
Shape Transition ◽  
First Principles Calculations ◽  
Rich Variety ◽  
Kinetic Monte Carlo Simulations ◽  
Selection Of

AbstractA rich variety of two-dimensional patterns can be formed in the early stages of film growth. In this paper, we will show that, when a surfactant layer is used to mediate the growth, a counter-intuitive fractal-to-compact island shape transition can be induced by increasing deposition flux or decreasing growth temperature. Specifically, we introduce a reaction limited aggregation (RLA) theory, where the physical process controlling the island shape transition is the shielding effect of adatoms stuck to stable islands on incoming adatoms. Also discussed is the origin of a transition of compact islands from triangular to hexagonal then to inverted triangular in Pt (111) homoepitaxy with the presence of CO adsorbates. We will provide a coherent and unified picture for the interpretation of these intriguing observations based on kinetic Monte Carlo simulations, with energy barriers from first-principles calculations.

Integrating an Analytical Uncertainty Quantification Approach to Multi-Scale Modeling of Nanocomposites

2018 ◽  
Author(s):  
Pınar Acar
Keyword(s):  
Uncertainty Quantification ◽  
Single Walled Carbon Nanotube ◽  
Analytical Uncertainty ◽  
Multi Scale ◽  
Scale Modeling ◽  
Macro Scale ◽  
Multi Scale Modeling ◽  
Scale Properties ◽  
Dynamics Simulations ◽  
Growth Approach

This work addresses the integration of an analytical uncertainty quantification approach to multi-scale modeling of single-walled carbon nanotube (SWNT)-epoxy nanocomposites consisting of pristine systems. The computational modeling starts with the dendrimer growth approach, which is used to build an epoxy-SWNT network. Next, the molecular dynamics simulations are performed to obtain thermal and mechanical properties. The SWNT orientations are assumed to have natural stochasticity which is modeled by an analytical uncertainty algorithm. Next, the propagation of the uncertainties to the volume-averaged properties of the SWNT and nanocomposite is obtained. The uncertainties are shown to affect the macro-scale properties such as stiffness, thermal expansion, thermal conductivity and natural frequencies.

Multi-Scale Modeling of Cementitious Materials (Briefing Chart)

2014 ◽  
Author(s):  
M. M. Shahzamanian ◽  
T. Tadepalli ◽  
A. M. Rajendran ◽  
W. D. Hodo ◽  
R. Mohan ◽  
...  
Keyword(s):  
Cementitious Materials ◽  
Multi Scale ◽  
Scale Modeling ◽  
Multi Scale Modeling

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

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