Theory of the spontaneous polarization of the adsorbed monolayer of polar molecules. The collective variables method

1985 ◽  
Vol 38 (3-4) ◽  
pp. 541-572 ◽  
Author(s):  
I. R. Yukhnovsky ◽  
Yu. V. Shulepov
Keyword(s):  
Spontaneous Polarization ◽  
Polar Molecules ◽  
Collective Variables ◽  
Adsorbed Monolayer

scholarly journals Charge flipping of spontaneous polarization in vapour-deposited films of small polar organic molecules

2021 ◽  
Author(s):  
Georgios M. Tourlakis ◽  
Sotirios Alexandros T. Adamopoulos ◽  
Irini K. Gavra ◽  
Alexandros A. Milpanis ◽  
Liveria F. Tsagri ◽  
...  
Keyword(s):  
Spontaneous Polarization ◽  
Organic Molecules ◽  
Polar Molecules ◽  
Charge Polarization ◽  
Deposited Films

Films of polar molecules vapour-deposited on sufficiently cold substrates are not only amorphous, but also exhibit charge polarization across their thickness. This is an effect known for 50 years, but...

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

2020 ◽  
Author(s):  
Zhaoxi Sun
Keyword(s):  
Free Energy ◽  
Computational Modelling ◽  
Free Energy Calculations ◽  
Energy Estimates ◽  
Binding Affinities ◽  
Spherical Coordinates ◽  
Collective Variables ◽  
Guest Binding ◽  
Starting Point ◽  
Sampl Challenge

Host-guest binding remains a major challenge in modern computational modelling. The newest 7<sup>th</sup> statistical assessment of the modeling of proteins and ligands (SAMPL) challenge contains a new series of host-guest systems. The TrimerTrip host binds to 16 structurally diverse guests. Previously, we have successfully employed the spherical coordinates as the collective variables coupled with the enhanced sampling technique metadynamics to enhance the sampling of the binding/unbinding event, search for possible binding poses and predict the binding affinities in all three host-guest binding cases of the 6<sup>th</sup> SAMPL challenge. In this work, we employed the same protocol to investigate the TrimerTrip host in the SAMPL7 challenge. As no binding pose is provided by the SAMPL7 host, our simulations initiate from randomly selected configurations and are proceeded long enough to obtain converged free energy estimates and search for possible binding poses. The predicted binding affinities are in good agreement with the experimental reference, and the obtained binding poses serve as a nice starting point for end-point or alchemical free energy calculations.

scholarly journals Giant spontaneous polarization for enhanced ferroelectric properties of biaxially oriented poly(vinylidene fluoride) by mobile oriented amorphous fractions

2021 ◽  
Author(s):  
Guanchun Rui ◽  
Yanfei Huang ◽  
Xinyue Chen ◽  
Ruipeng Li ◽  
Dingrui Wang ◽  
...  
Keyword(s):  
Spontaneous Polarization ◽  
Vinylidene Fluoride ◽  
Ferroelectric Properties ◽  
Amorphous Fraction ◽  
Poly Vinylidene Fluoride

Oriented amorphous fraction in biaxially oriented poly(vinylidene fluoride) gives it significantly enhanced dielectric and ferroelectric properties.

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