Ab initio metadynamics study on hydronium ion dynamics at acid-functionalized interfaces: effect of surface group density

2014 ◽  
Vol 16 (43) ◽  
pp. 24099-24107 ◽  
Author(s):  
Swati Vartak ◽  
Anatoly Golovnev ◽  
Ata Roudgar ◽  
Michael Eikerling
Keyword(s):  
Ab Initio ◽  
Surface Group ◽  
Ion Dynamics ◽  
Hydronium Ion ◽  
Functionalized Interfaces ◽  
Group Density ◽  
Effect Of Surface

scholarly journals Radiative cooling of H3O+ and its deuterated isotopologues

2016 ◽  
Vol 18 (37) ◽  
pp. 26268-26274 ◽  
Author(s):  
Vladlen V. Melnikov ◽  
Sergei N. Yurchenko ◽  
Jonathan Tennyson ◽  
Per Jensen
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Theoretical Study ◽  
Electronic Ground State ◽  
Radiative Cooling ◽  
Radiative Lifetimes ◽  
Hydronium Ion ◽  
Electronic Ground

In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state, we have made a theoretical study of the radiative lifetimes for the hydronium ion H3O+ and its deuterated isotopologues.

scholarly journals ExoMol line lists – XL. Rovibrational molecular line list for the hydronium ion (H3O+)

2020 ◽  
Vol 497 (2) ◽  
pp. 2340-2351
Author(s):  
S N Yurchenko ◽  
Jonathan Tennyson ◽  
Steve Miller ◽  
V V Melnikov ◽  
J O’Donoghue ◽  
...  
Keyword(s):  
Ab Initio ◽  
Energy Surface ◽  
Giant Planets ◽  
Vibrational States ◽  
Data Bases ◽  
Line List ◽  
Empirical Potential ◽  
Hydronium Ion ◽  
Global Fit ◽  
Transitional Probabilities

ABSTRACT A new line list for hydronium (H316O+) is computed. The line list is based on a new ab initio dipole moment surface (CCSD(T)/aug-cc-pVQZ) and a new empirical potential energy surface (PES). The empirical PES of H3O+ was obtained by refining an ab initio surface through a global fit to the experimentally determined rovibrational energies collected from the literature covering the ground, $\nu _1^{\pm }$, $\nu _2^{\pm }$, $2\nu _2^{\pm }$, $\nu _3^{\pm }$, and $\nu _4^{\pm }$ vibrational states. The line list covers the wavenumber range up to 10 000 cm−1 (wavelengths $\gt 1 \, \mu$m) and should be complete for temperatures up to T = 1500 K. This is the first comprehensive line list for H3O+ with extensive wavenumber coverage and accurate transitional probabilities. Prospects of detection of hydronium in spectra of Solar system giant planets as well as exoplanets are discussed. The eXeL line list is publicly available from the ExoMol and CDS data bases.

Facile crosslinking synthesis of hyperbranch-substrate nanonetwork magnetite nanocomposite for the fast and highly efficient removal of lead ions and anionic dyes from aqueous solutions

RSC Advances ◽  
2016 ◽  
Vol 6 (71) ◽  
pp. 67057-67071 ◽  
Author(s):  
Mingqiang Liu ◽  
Baochang Zhang ◽  
Huicai Wang ◽  
Fei Zhao ◽  
Yuan Chen ◽  
...  
Keyword(s):  
Aqueous Solutions ◽  
Functional Group ◽  
Lead Ions ◽  
Surface Functional Group ◽  
Efficient Removal ◽  
Anionic Dyes ◽  
Highly Efficient ◽  
Adsorption Behaviors ◽  
Group Density ◽  
Effect Of Surface

The aim of the present work was to investigate the effect of surface functional group density on the adsorption behaviors of functionalized mesoporous Fe3O4.

Stabilization Effect of Surface Impurities on the Structure of Ultrasmall ZrO2Nanoparticles: An Ab-Initio Study

2015 ◽  
Vol 119 (27) ◽  
pp. 15618-15626 ◽  
Author(s):  
Roberto Grena ◽  
Olivier Masson ◽  
Laura Portal ◽  
Fabien Rémondière ◽  
Abid Berghout ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Stabilization Effect ◽  
Effect Of Surface

Lipase Immobilization on Functional Group Controlled Surfaces

2012 ◽  
Vol 441 ◽  
pp. 452-456 ◽  
Author(s):  
Peng Ye ◽  
Xin Ping Wang ◽  
Zhu Ping Han ◽  
Jie Yang ◽  
Rong Bing Wan
Keyword(s):  
Molecular Weight ◽  
Surface Chemistry ◽  
Functional Group ◽  
Immobilized Lipase ◽  
Lipase Immobilization ◽  
Small Molecular Weight ◽  
Group Density ◽  
Model Support ◽  
Lipase Adsorption ◽  
Effect Of Surface

A simple means was demonstrated to control the functional group on surface and use this surface as a model support to investigate the effect of surface chemistry on lipase adsorption and its activity. It was based on mixing polystyrene (PS) solution with small molecular weight functional group-terminated polystyrenes (PS-Fs, functional groups such as-CH3, -CF3, -NH2, -COOH and-OH) and casting them on glass plates to fabricate the functional group controlled surfaces. The amount of adsorbed lipase on the surface with similar functional group density was-CH3> PS > -CF3> -NH2> -COOH > -OH. The activity retention of the immobilized lipase was-OH > -NH2> -COOH > -CF3> -CH3> PS.

scholarly journals An ab initio study of oxide ion dynamics in type-II Bi3NbO7

2015 ◽  
Vol 3 (43) ◽  
pp. 21882-21890 ◽  
Author(s):  
M. Krynski ◽  
W. Wrobel ◽  
J. R. Dygas ◽  
M. Malys ◽  
F. Krok ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Type Ii ◽  
Ion Dynamics ◽  
Ab Initio Study ◽  
Molecular Dynamics Calculations ◽  
Oxide Ion

Oxide ion dynamics in the type-II phase of Bi3NbO7 have been studied using a series of DFT molecular dynamics calculations.

Ab initio path integral study of isotope effect of hydronium ion

2003 ◽  
Vol 374 (3-4) ◽  
pp. 229-234 ◽  
Author(s):  
Motoyuki Shiga ◽  
Masanori Tachikawa
Keyword(s):  
Ab Initio ◽  
Isotope Effect ◽  
Path Integral ◽  
Hydronium Ion
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