Impact of interfacial high-density water layer on accurate estimation of adsorption free energy by Jarzynski's equality

2014 ◽  
Vol 140 (3) ◽  
pp. 034706 ◽  
Author(s):  
Zhisen Zhang ◽  
Tao Wu ◽  
Qi Wang ◽  
Haihua Pan ◽  
Ruikang Tang
Keyword(s):  
Free Energy ◽  
Water Layer ◽  
High Density ◽  
Accurate Estimation ◽  
Adsorption Free Energy ◽  
Jarzynski’S Equality

scholarly journals Parameterization of an interfacial force field for accurate representation of peptide adsorption free energy on high-density polyethylene

2015 ◽  
Vol 10 (2) ◽  
pp. 021002 ◽  
Author(s):  
Tigran M. Abramyan ◽  
James A. Snyder ◽  
Jeremy A. Yancey ◽  
Aby A. Thyparambil ◽  
Yang Wei ◽  
...  
Keyword(s):  
Free Energy ◽  
Force Field ◽  
High Density Polyethylene ◽  
High Density ◽  
Accurate Representation ◽  
Adsorption Free Energy ◽  
Peptide Adsorption ◽  
Interfacial Force

scholarly journals Peptide-Surface Adsorption Free Energy Comparing Solution Conditions Ranging from Low to Medium Salt Concentrations

ChemPhysChem ◽  
2012 ◽  
Vol 13 (17) ◽  
pp. 3782-3785 ◽  
Author(s):  
Yang Wei ◽  
Aby A. Thyparambil ◽  
Robert A. Latour
Keyword(s):  
Free Energy ◽  
Surface Adsorption ◽  
Adsorption Free Energy

(002) facets exposed and controllable thickness of CdS nanobelts drive desirable hydrogen-adsorption free energy (△GH) for boosting visible-light photocatalytic performance

2021 ◽  
Author(s):  
Dejian Yan ◽  
Zhiyong Xue ◽  
Feng Chen ◽  
Xia Liu ◽  
Zhenhua Yang ◽  
...  
Keyword(s):  
Free Energy ◽  
Visible Light ◽  
Environmental Pollution ◽  
Economically Disadvantaged ◽  
Photocatalytic Performance ◽  
Hydrogen Adsorption ◽  
Co Catalysts ◽  
Adsorption Free Energy ◽  
Cds Nanobelts ◽  
Visible Light Photocatalytic

In order to obtain the high photocatalytic performance, co-catalysts loading is the most commonly used, which is economically disadvantaged and environmental pollution. Here, we combine the strategy of controllable thickness...

Probing the conformational energetics of alkyl thiols on gold surfaces by means of a morphing/steering non-equilibrium tool

2015 ◽  
Vol 17 (12) ◽  
pp. 8038-8052 ◽  
Author(s):  
Andrea Piserchia ◽  
Mirco Zerbetto ◽  
Diego Frezzato
Keyword(s):  
Free Energy ◽  
Gold Surface ◽  
Gold Surfaces ◽  
Jarzynski’S Equality ◽  
Torsion Free ◽  
Non Equilibrium

Jarzynski's equality is applied to compute the torsion free energy, bond-by-bond, for a probe alkyl thiol tethered to a gold surface.

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