Distinguishing the influence of structural and energetic disorder on electron transport in fullerene multi-adducts

2015 ◽  
Vol 2 (1) ◽  
pp. 113-119 ◽  
Author(s):  
Florian Steiner ◽  
Samuel Foster ◽  
Arthur Losquin ◽  
John Labram ◽  
Thomas D. Anthopoulos ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Electron Transport ◽  
Kinetic Monte Carlo ◽  
Structural Disorder ◽  
Coarse Grained ◽  
Monte Carlo Modeling ◽  
Energetic Disorder ◽  
Coarse Grained Molecular Dynamics

A combination of coarse-grained molecular dynamics and kinetic Monte-Carlo modeling shows that electron transport in fullerene multi-adducts is limited by energetic disorder due to different isomers rather than by structural disorder.

Multiscale modelling of charge transport in P3HT:DIPBI bulk heterojunction organic solar cells

2021 ◽  
Author(s):  
Tobias Koch ◽  
Jim-Martin Bachmann ◽  
Tobias Lettmann ◽  
Nikos Doltsinis
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Solar Cell ◽  
Charge Transport ◽  
Organic Solar Cells ◽  
Bulk Heterojunction ◽  
Kinetic Monte Carlo ◽  
Coarse Grained ◽  
Bulk Heterojunction Solar Cell ◽  
Kinetic Monte Carlo Simulations

Charge transport properties of a P3HT:DIPBI bulk heterojunction solar cell are modelled by kinetic Monte Carlo simulations based on a morphology obtained from coarse grained molecular dynamics. Different methods for...

A coarse-grained molecular dynamics – reactive Monte Carlo approach to simulate hyperbranched polycondensation

RSC Advances ◽  
2014 ◽  
Vol 4 (100) ◽  
pp. 56625-56636 ◽  
Author(s):  
Zidan Zhang ◽  
Long Wang ◽  
Zilu Wang ◽  
Xuehao He ◽  
Yu Chen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Coarse Grained ◽  
Monte Carlo Approach ◽  
Coarse Grained Molecular Dynamics

Phase Separated Morphology of P3HT:PCBM Bulk Heterojunction from Coarse-Grained Molecular Dynamics and Monte Carlo Simulation

2014 ◽  
Vol 1639 ◽  
Author(s):  
Tran Thinh To ◽  
Jing Han Yap ◽  
Rayavarapu Prasada Rao ◽  
Stefan Adams
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Active Layer ◽  
Bulk Heterojunction ◽  
Coarse Grained ◽  
Experimental Result ◽  
3 Dimensional ◽  
Coarse Grained Model ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

ABSTRACTMorphology of the active layer in bulk heterojunction P3HT:PCBM organic solar cell was studied using Monte Carlo (MC) and coarse-grained dynamics simulations. While coarse-grained molecular dynamics allow us to quickly estimate the P3HT:PCBM interfacial energy of bilayer structure as a function of underlying layer thickness, bridging the dimension and time gap between dynamics simulations and experiment is computationally expensive and therefore not viable. Using MC technique with input from dynamics simulations allowed us to speed up the calculation and obtain final morphological information based on energetics and entropy, and at the same time retained the physics fidelity in-built in our validated coarse-grained model. The final structure gives phase separated domains with dimension of approximately 12 nm, on par with reported experimental result. The method can be applied to other organic photovoltaics systems to predict active layer morphology relevant for device performance or 3-dimensional device modelling at continuum level.

Investigation of the Microscopic Viscoelastic Property for Cross-linked Polymer Network by Molecular Dynamics Simulation

2011 ◽  
Vol 39 (1) ◽  
pp. 44-58 ◽  
Author(s):  
Y. Masumoto ◽  
Y. Iida
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Analytical Method ◽  
Viscoelastic Properties ◽  
Polymer Network ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
The Cross ◽  
Microscopic Dynamic ◽  
Coarse Grained Molecular Dynamics

Abstract The purpose of this work is to develop a new analytical method for simulating the microscopic mechanical property of the cross-linked polymer system using the coarse-grained molecular dynamics simulation. This new analytical method will be utilized for the molecular designing of the tire rubber compound to improve the tire performances such as rolling resistance and wet traction. First, we evaluate the microscopic dynamic viscoelastic properties of the cross-linked polymer using coarse-grained molecular dynamics simulation. This simulation has been conducted by the coarse-grained molecular dynamics program in the OCTA) (http://octa.jp/). To simplify the problem, we employ the bead-spring model, in which a sequence of beads connected by springs denotes a polymer chain. The linear polymer chains that are cross-linked by the cross-linking agents express the three-dimensional cross-linked polymer network. In order to obtain the microscopic dynamic viscoelastic properties, oscillatory deformation is applied to the simulation cell. By applying the time-temperature reduction law to this simulation result, we can evaluate the dynamic viscoelastic properties in the wide deformational frequency range including the rubbery state. Then, the stress is separated into the nonbonding stress and the bonding stress. We confirm that the contribution of the nonbonding stress is larger at lower temperatures. On the other hand, the contribution of the bonding stress is larger at higher temperatures. Finally, analyzing a change of microscopic structure in dynamic oscillatory deformation, we determine that the temperature/frequency dependence of bond stress response to a dynamic oscillatory deformation depends on the temperature dependence of the average bond length in the equilibrium structure and the temperature/frequency dependence of bond orientation. We show that our simulation is a useful tool for studying the microscopic properties of a cross-linked polymer.

Coarse-grained simulation of the self-assembly of lipid vesicles concomitantly with novel block copolymers with multiple tails

Soft Matter ◽  
2021 ◽  
Author(s):  
Alexander Kantardjiev
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Self Assembly ◽  
Lipid Vesicles ◽  
The Self ◽  
Coarse Grained ◽  
Copolymer Concentration ◽  
Copolymer Structure ◽  
Coarse Grained Molecular Dynamics

We carried out a series of coarse-grained molecular dynamics liposome-copolymer simulations with varying extent of copolymer concentration in an attempt to understand the effect of copolymer structure and concentration on vesicle self-assembly and stability.

Sliding Dynamics of Ring on Polymer in Rotaxane: A Coarse-Grained Molecular Dynamics Simulation Study

2019 ◽  
Vol 52 (10) ◽  
pp. 3787-3793 ◽  
Author(s):  
Yusuke Yasuda ◽  
Masatoshi Toda ◽  
Koichi Mayumi ◽  
Hideaki Yokoyama ◽  
Hiroshi Morita ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Sliding Dynamics ◽  
Coarse Grained Molecular Dynamics
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