Local Structuring of Diketopyrrolopyrrole (DPP)-Based Semiconducting Polymers Using Molecular Dynamics Simulations

Electronic Devices ◽

Atomic Level ◽

Semiconducting Polymers ◽

The Other ◽

Charge Mobility ◽

High Charge ◽

High Performing ◽

High performing organic semiconducting polymers show great potentials for use in electronic devices which is greatly dependent on the material crystallinity and packing. A series of short oligomers of the diketopyrrolopyrrole (DPP)-based materials that have shown to have high charge mobility are studied to understand the local structuring at atomic level for these materials. The simulations show that the tendency for this material class to form aggregates is driven by the interaction between DPP fragments, but this is modulated by the other conjugated fragments of the materials which afect the rigidity of the polymer and the ability to form aggregates of larger size.<br>

Local Structuring of Diketopyrrolopyrrole (DPP)-based Oligomers from Molecular Dynamics Simulations

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03257g ◽

2021 ◽

Author(s):

Maryam Reisjalali ◽

J. Javier Burgos-Marmol ◽

Rex Manurung ◽

Alessandro Troisi

Keyword(s):

Experimental Data ◽

Molecular Dynamics ◽

High Mobility ◽

Semiconducting Polymers ◽

Microscopic Structure ◽

The microscopic structure of high mobility semiconducting polymers is known to be essential for their performance but it cannot be easily deduced from the available experimental data. A series of...

Exploring Dynamics and Structure of Biomolecules, Cryoprotectants, and Water Using Molecular Dynamics Simulations: Implications for Biostabilization and Biopreservation

Annual Review of Biomedical Engineering ◽

10.1146/annurev-bioeng-060418-052130 ◽

2019 ◽

Vol 21 (1) ◽

pp. 1-31 ◽

Cited By ~ 7

Author(s):

Lindong Weng ◽

Shannon L. Stott ◽

Mehmet Toner

Keyword(s):

Molecular Dynamics ◽

Molecular Motion ◽

State Of The Art ◽

Level Structure ◽

Cost Effective ◽

Atomic Level ◽

Computational Research ◽

Dynamics Simulations ◽

Biological Entities

Successful stabilization and preservation of biological materials often utilize low temperatures and dehydration to arrest molecular motion. Cryoprotectants are routinely employed to help the biological entities survive the physicochemical and mechanical stresses induced by cold or dryness. Molecular interactions between biomolecules, cryoprotectants, and water fundamentally determine the outcomes of preservation. The optimization of assays using the empirical approach is often limited in structural and temporal resolution, whereas classical molecular dynamics simulations can provide a cost-effective glimpse into the atomic-level structure and interaction of individual molecules that dictate macroscopic behavior. Computational research on biomolecules, cryoprotectants, and water has provided invaluable insights into the development of new cryoprotectants and the optimization of preservation methods. We describe the rapidly evolving state of the art of molecular simulations of these complex systems, summarize the molecular-scale protective and stabilizing mechanisms, and discuss the challenges that motivate continued innovation in this field.

Molecular Dynamics Simulations of Deformation Behaviour of Gold Nanowires

Journal of Nanotechnology ◽

10.1155/2019/5710749 ◽

2019 ◽

Vol 2019 ◽

pp. 1-5 ◽

Cited By ~ 1

Author(s):

S. K. Joshi ◽

Kailash Pandey ◽

Sanjeev K. Singh ◽

Santosh Dubey

Keyword(s):

Molecular Dynamics ◽

Deformation Behaviour ◽

Electronic Devices ◽

Experimental Investigations ◽

Computational Techniques ◽

Gold Nanowires ◽

Classical Molecular Dynamics ◽

Au Nanowires ◽

Metallic nanowires show great potential for applications in miniaturization of electronic devices due to their extraordinary mechanical strength and electrical properties. Experimental investigations of these properties are difficult due to their size and complications in performing experiments at such length scales. Computational techniques based on classical molecular dynamics simulations (using LAMMPS) provide an effective mean to understand the mechanical deformation behaviour of such nanowires with considerable accuracy and predictability. In the present investigation, we have discussed the deformation behaviour of Au nanowires due to tensile loading using classical molecular dynamics simulations (LAMMPS). The effect of strain rate and temperature on the yield strength of the nanowire has been studied in detail. The deformation mechanisms have also been discussed.

Molecular dynamics simulations of atomic-level brittle fracture mechanisms in amorphous silica

Journal of Materials Science ◽

10.1007/s10853-007-1638-2 ◽

2007 ◽

Vol 42 (12) ◽

pp. 4159-4169 ◽

Cited By ~ 18

Author(s):

Krishna Muralidharan ◽

Ki-Dong Oh ◽

P. A. Deymier ◽

K. Runge ◽

J. H. Simmons

Keyword(s):

Molecular Dynamics ◽

Brittle Fracture ◽

Amorphous Silica ◽

Atomic Level ◽

Fracture Mechanisms ◽

Multimillion-Atom Simulations of Atomic-Level Surface Stresses and Pressure Distribution on InAs/GaAs Mesas

MRS Proceedings ◽

10.1557/proc-584-269 ◽

1999 ◽

Vol 584 ◽

Cited By ~ 1

Author(s):

Xiaotao Su ◽

Rajiv K. Kalia ◽

Anupam Madhukar ◽

Aiichiro Nakano ◽

Priya Vashishta

Keyword(s):

Molecular Dynamics ◽

Chemical Composition ◽

Pressure Distribution ◽

Large Scale ◽

Interatomic Potential ◽

Atomic Level ◽

Level Surface ◽

Speed Up ◽

AbstractLarge-scale molecular dynamics simulations are performed to investigate the atomiclevel stresses on InAs/GaAs mesas. The simulations are based on an interatomic-potential scheme for InAs/GaAs systems which depends on the local chemical composition. Multiresolution techniques are used to speed up the simulations. InAs/GaAs square mesas with { 101 }-type sidewalls are studied. The atomic-level pressure distribution and surface atomic stresses on the sidewalls with 12, 10, 8 and 6 monolayers of InAs overlayers have been calculated.

Glass-forming ability and atomic-level structure of the ternary Ag–Ni–Zr metallic glasses studied by molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.3561361 ◽

2011 ◽

Vol 109 (5) ◽

pp. 053505 ◽

Cited By ~ 6

Author(s):

Dai Ye ◽

Li Jiahao ◽

Liu Baixin

Keyword(s):

Molecular Dynamics ◽

Metallic Glasses ◽

Level Structure ◽

Glass Forming Ability ◽

Atomic Level ◽

Glass Forming ◽

Prediction of the Wetting Behavior of Active and Hole-Transport Layers for Printed Flexible Electronic Devices Using Molecular Dynamics Simulations

ACS Applied Materials & Interfaces ◽

10.1021/acsami.6b14786 ◽

2017 ◽

Vol 9 (22) ◽

pp. 19269-19277 ◽

Cited By ~ 7

Author(s):

Rahul Bhowmik ◽

Rajiv J. Berry ◽

Michael F. Durstock ◽

Benjamin J. Leever

Keyword(s):

Molecular Dynamics ◽

Electronic Devices ◽

Hole Transport ◽

Wetting Behavior ◽

Flexible Electronic ◽

Hole Transport Layers ◽

Dynamics Simulations ◽

Flexible Electronic Devices

Mechanisms of constitutive activation of Janus kinase 2-V617F revealed at the atomic level through molecular dynamics simulations

Cancer ◽

10.1002/cncr.24183 ◽

2009 ◽

Vol 115 (8) ◽

pp. 1692-1700 ◽

Cited By ~ 17

Author(s):

Tai-Sung Lee ◽

Wanlong Ma ◽

Xi Zhang ◽

Francis Giles ◽

Hagop Kantarjian ◽

...

Keyword(s):

Molecular Dynamics ◽

Atomic Level ◽

Janus Kinase ◽

Janus Kinase 2 ◽

Constitutive Activation ◽

Catalytic Effect of Ti or Pt in a Hexagonal Boron Nitride Surface for Capturing CO2

Crystals ◽

10.3390/cryst11060662 ◽

2021 ◽

Vol 11 (6) ◽

pp. 662

Author(s):

J. M. Ramirez-de-Arellano ◽

A. Fransuani Jiménez G. ◽

L. F. Magaña

Keyword(s):

Molecular Dynamics ◽

Boron Nitride ◽

First Principles ◽

Atmospheric Pressure ◽

Catalytic Effect ◽

Hexagonal Boron Nitride ◽

The Other ◽

Adsorption Of Co2 ◽

We investigated the effect of doping a hexagonal boron nitride surface (hBN) with Ti or Pt on the adsorption of CO2. We performed first-principles molecular dynamics simulations (FPMD) at atmospheric pressure, and 300 K. Pristine hBN shows no interaction with the CO2 molecule. We allowed the Ti and Pt atoms to interact separately, with either a B-vacancy or an N-vacancy. Both Ti and Pt ended chemisorbed on the surface. The system hBN + Ti always chemisorbed the CO2 molecule. This chemisorption happens in two possible ways. One is without dissociation, and in the other, the molecule breaks in CO and O. However, in the case of the Pt atom as dopant, the resulting system repels the CO2 molecule.