A quantum chemical model for assessment of the temperature dependence in monolayer formation of amphiphiles at the air/water interface

2013 ◽  
Vol 15 (28) ◽  
pp. 11623 ◽  
Author(s):  
Yu. B. Vysotsky ◽  
E. S. Fomina ◽  
V. B. Fainerman ◽  
D. Vollhardt ◽  
R. Miller
Keyword(s):  
Temperature Dependence ◽  
Quantum Chemical ◽  
Chemical Model ◽  
Water Interface ◽  
Monolayer Formation ◽  
Air Water Interface ◽  
Quantum Chemical Model

Quantum chemical analysis of thermodynamics of 2D cluster formation of alkanes at the water/vapor interface in the presence of aliphatic alcohols

2015 ◽  
Vol 17 (43) ◽  
pp. 28901-28920 ◽  
Author(s):  
Yu. B. Vysotsky ◽  
E. S. Kartashynska ◽  
E. A. Belyaeva ◽  
V. B. Fainerman ◽  
D. Vollhardt ◽  
...  
Keyword(s):  
Water Vapor ◽  
Chemical Analysis ◽  
Quantum Chemical ◽  
Cluster Formation ◽  
Chemical Model ◽  
Ionic Surfactants ◽  
Quantum Chemical Analysis ◽  
Vapor Interface ◽  
Monolayer Formation ◽  
Quantum Chemical Model

A quantum-chemical model for alkane monolayer formation is developed at the water/vapor interface containing non-ionic surfactants.

Temperature Effect on the Monolayer Formation of Substituted Alkanes at the Air/Water Interface: A Quantum Chemical Approach

2012 ◽  
Vol 116 (30) ◽  
pp. 8996-9006 ◽  
Author(s):  
Yu. B. Vysotsky ◽  
E. S. Fomina ◽  
E. A. Belyaeva ◽  
D. Vollhardt ◽  
V. B. Fainerman ◽  
...  
Keyword(s):  
Temperature Effect ◽  
Quantum Chemical ◽  
Water Interface ◽  
Monolayer Formation ◽  
Chemical Approach ◽  
Air Water Interface ◽  
Quantum Chemical Approach ◽  
Substituted Alkanes

Quantum chemical clarification of the alkyl chain length threshold of nonionic surfactants for monolayer formation at the air/water interface

2016 ◽  
Vol 18 (11) ◽  
pp. 7932-7937
Author(s):  
Yu. B. Vysotsky ◽  
E. S. Kartashynska ◽  
E. A. Belyaeva ◽  
D. Vollhardt ◽  
V. B. Fainerman ◽  
...  
Keyword(s):  
Chain Length ◽  
Quantum Chemical ◽  
Theoretical Basis ◽  
Nonionic Surfactants ◽  
Alkyl Chain ◽  
Alkyl Chain Length ◽  
Experimental Fact ◽  
Water Interface ◽  
Monolayer Formation ◽  
Air Water Interface

A theoretical basis is introduced for the experimental fact that for various surfactant classes the alkyl chain length threshold varies for the formation of condensed monolayers.

Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy

2018 ◽  
Author(s):  
Daniel R. Moberg ◽  
Shelby C. Straight ◽  
Francesco Paesani
Keyword(s):  
Temperature Dependence ◽  
Low Frequency ◽  
Potential Energy Function ◽  
Md Simulations ◽  
Sum Frequency Generation ◽  
Water Molecules ◽  
Water Interface ◽  
Sum Frequency ◽  
Air Water Interface ◽  
Frequency Generation

<div> <div> <div> <p>The temperature dependence of the vibrational sum-frequency generation (vSFG) spectra of the the air/water interface is investigated using many-body molecular dynamics (MB-MD) simulations performed with the MB-pol potential energy function. The total vSFG spectra calculated for different polarization combinations are then analyzed in terms of molecular auto-correlation and cross-correlation contributions. To provide molecular-level insights into interfacial hydrogen-bonding topologies, which give rise to specific spectroscopic features, the vSFG spectra are further investigated by separating contributions associated with water molecules donating 0, 1, or 2 hydrogen bonds to neighboring water molecules. This analysis suggests that the low frequency shoulder of the free OH peak which appears at ∼3600 cm−1 is primarily due to intermolecular couplings between both singly and doubly hydrogen-bonded molecules. </p> </div> </div> </div>

F-CENTER IMPACT ON PHOTOELECTROCHEMICAL PROPERTIES IN HEMATITE

2010 ◽  
Vol 24 (18) ◽  
pp. 1963-1970 ◽  
Author(s):  
ARVIDS STASHANS ◽  
RICHARD RIVERA
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Oxygen Vacancy ◽  
Quantum Chemical ◽  
Vacancy Defect ◽  
Chemical Model ◽  
Photoelectrochemical Properties ◽  
Structural And Optical Properties ◽  
F Center ◽  
Quantum Chemical Model

Structural and optical properties of F-center (two electrons trapped by an oxygen vacancy) defect in hematite have been studied using a quantum-chemical model. Calculated absorption energies, 0.9 eV and 3.6 eV, are discussed in terms of the available experimental data. An explanation for the origin of experimentally observed electron depletion in hematite is proposed.

A Quantum-Chemical Model of Active Centers of Electrochemical Corrosion of Metals

2005 ◽  
Vol 41 (1) ◽  
pp. 7-14 ◽  
Author(s):  
I. N. Shapovalova ◽  
G. O. Tatarchenko ◽  
I. I. Zakharov ◽  
M. F. Tyupalo
Keyword(s):  
Quantum Chemical ◽  
Electrochemical Corrosion ◽  
Chemical Model ◽  
Active Centers ◽  
Quantum Chemical Model
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