Dipropargyl ether bisphenol A based boron-containing polymer: synthesis, characterization and molecular dynamics simulations of the resulting pyrolysis and carbonization

RSC Advances ◽  
2015 ◽  
Vol 5 (5) ◽  
pp. 3390-3398 ◽  
Author(s):  
N. Gao ◽  
X. Jiang ◽  
Y. H. Liu
Keyword(s):  
Molecular Dynamics ◽  
Bisphenol A ◽  
Molecular Dynamics Simulations ◽  
Time Evolution ◽  
Small Molecule ◽  
Md Simulation ◽  
Polymer Synthesis ◽  
Color Code ◽  
Pyrolysis Products ◽  
Dynamics Simulations

The time evolution of major pyrolysis products including small-molecule species of a dipropargyl ether bisphenol A based novel boron-containing polymer was examined via ReaxFF-MD simulation (Color code: C, grey; O, red; H, white; B, yellow).

Machine learning and molecular dynamics simulations assisted evolutionary design and discovery pipeline to screen the efficient small molecule acceptors for PTB7-Th based organic solar cells with over 15% efficiency

2022 ◽  
Author(s):  
Jin-Liang Wang ◽  
Asif Mahmood ◽  
Ahmad Irfan
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Solar Cells ◽  
Molecular Dynamics Simulations ◽  
Small Molecule ◽  
Organic Solar Cells ◽  
Evolutionary Design ◽  
New Materials ◽  
Dynamics Simulations ◽  
Discovery Pipeline

Organic solar cells are the most promising candidates for future commercialization. This goal can be quickly achieved by designing new materials and predicting their performance without experimentation to reduce the...

scholarly journals Microstructure formation and macroscopic dynamics of ferrofluid emulsion in rotating magnetic field

2018 ◽  
Vol 185 ◽  
pp. 09004 ◽  
Author(s):  
Anastasia Kolesnikova ◽  
Arthur Zakinyan ◽  
Yuri Dikansky
Keyword(s):  
Magnetic Field ◽  
Molecular Dynamics ◽  
Field Strength ◽  
Molecular Dynamics Simulations ◽  
Time Evolution ◽  
Formation Process ◽  
Rotating Magnetic Field ◽  
Microstructure Formation ◽  
Water Emulsion ◽  
Dynamics Simulations

The ferrofluid-in-water emulsion has been produced and studied. The microstructure formation in a flat layer of such emulsion under the action of in-plane rotating magnetic field has been observed. Several microstructure types have been found such as chain-like aggregates, disc-like clusters, branching and space-occupying structures. The time evolution of the formation process has been analysed. The revealed microstructures have been computationally investigated by molecular dynamics simulations. The microstructure dynamics in ferrofluid emulsions manifests itself in macroscopic mechanical effects. We analysed the appearance of macroscopic torque on a ferrofluid emulsion sample in a rotating magnetic field. The value of the torque has been measured as a function of magnetic field strength and frequency.

scholarly journals DNA triplex structure, thermodynamics, and destabilisation: insight from molecular simulations

2018 ◽  
Vol 20 (20) ◽  
pp. 14013-14023 ◽  
Author(s):  
Belinda J. Boehm ◽  
Charles Whidborne ◽  
Alexander L. Button ◽  
Tara L. Pukala ◽  
David M. Huang
Keyword(s):  
Molecular Dynamics ◽  
Neurodegenerative Disease ◽  
Molecular Dynamics Simulations ◽  
Small Molecule ◽  
Molecular Simulations ◽  
Friedreich’S Ataxia ◽  
Dna Triplexes ◽  
Dna Triplex ◽  
Triplex Structure ◽  
Dynamics Simulations

Molecular dynamics simulations are used to elucidate the structure and thermodynamics of DNA triplexes associated with the neurodegenerative disease Friedreich's ataxia (FRDA), as well as complexes of these triplexes with the small molecule netropsin, which is known to destabilise triplexes.

scholarly journals Molecular Dynamics Simulations of the Permeation of Bisphenol A and Pore Formation in a Lipid Membrane

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Liang Chen ◽  
Junlang Chen ◽  
Guoquan Zhou ◽  
Yu Wang ◽  
Can Xu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Bisphenol A ◽  
Molecular Dynamics Simulations ◽  
Pore Formation ◽  
Lipid Membrane ◽  
Dynamics Simulations

Dynamics in the BMIM PF6/acetonitrile mixtures observed by femtosecond optical Kerr effect and molecular dynamics simulations

2020 ◽  
Vol 22 (42) ◽  
pp. 24544-24554
Author(s):  
Kamil Polok ◽  
Matthieu Beisert ◽  
Adam Świątek ◽  
Nishith Maity ◽  
Piotr Piatkowski ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Time Evolution ◽  
Kerr Effect ◽  
Optical Kerr Effect ◽  
Frequency Domains ◽  
Dynamics Simulations ◽  
Signal Time ◽  
Made In

We have measured the the optical Kerr effect signal time evolution up to 4 ns for mixtures of BMIM PF6 ionic liquid and acetonitrile. Analysis was made in the time and frequency domains with help of molecular dynamics simulations.

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