A Hybrid Molecular Dynamics/Multiconformer Continuum Electrostatics (MD/MCCE) Approach for the Determination of Surface Charge of Nanomaterials

2017 ◽  
Vol 121 (6) ◽  
pp. 3584-3596 ◽  
Author(s):  
Jiewei Hong ◽  
Robert J. Hamers ◽  
Joel A. Pedersen ◽  
Qiang Cui
Keyword(s):  
Molecular Dynamics ◽  
Surface Charge ◽  
Continuum Electrostatics

scholarly journals Dispersive evaluation and surface chemistry of advanced, multifunctional silica/lignin hybrid biomaterials

2013 ◽  
Vol 11 (11) ◽  
pp. 1860-1873 ◽  
Author(s):  
Magdalena Nowacka ◽  
Łukasz Klapiszewski ◽  
Małgorzata Norman ◽  
Teofil Jesionowski
Keyword(s):  
Zeta Potential ◽  
Surface Charge ◽  
Electrochemical Sensors ◽  
Relevant Information ◽  
Structural Features ◽  
Kraft Lignin ◽  
Morphological Properties ◽  
Wide Range ◽  
Hybrid Biomaterials

AbstractAdvanced silica/lignin hybrid biomaterials were obtained using hydrated or fumed silicas (Aerosil®200) and Kraft lignin as precursors, which is a cheap and biodegradable natural polymer. To extend the possible range of applications, the silicas were first modified with N-2-(aminoethyl)-3-aminopropyltrimethoxsysilane, and then with Kraft lignin, which had been oxidized with sodium periodate. The SiO2/lignin hybrids and precursors were characterised by means of determination of their physicochemical and dispersive-morphological properties. The effectiveness of silica binding to lignin was verified by FT-IR spectroscopy. The zeta potential value provides relevant information regarding interactions between colloid particles. Measurement of the zeta potential values enabled an indirect assessment of stability for the studied hybrid systems. Determination of zeta potential and density of surface charge also permitted the quantitative analysis of changes in surface charge, and indirectly confirmed the effectiveness of the proposed method for synthesis of SiO2/lignin hybrid materials. A particularly attractive feature for practical use is their stability, especially electrokinetic stability. It is expected that silica/lignin hybrids will find a wide range of applications (polymer fillers, biosorbents, electrochemical sensors), as they combine the unique properties of silica with the specific structural features of lignin. This makes these hybrids biomaterials advanced and multifunctional.

EQCM as a unique tool for determination of ionic fluxes in microporous carbons as a function of surface charge distribution

2010 ◽  
Vol 12 (12) ◽  
pp. 1718-1721 ◽  
Author(s):  
Sergey Sigalov ◽  
Mikhael D. Levi ◽  
Gregory Salitra ◽  
Doron Aurbach ◽  
Joachim Maier
Keyword(s):  
Surface Charge ◽  
Charge Distribution ◽  
Microporous Carbons ◽  
Ionic Fluxes ◽  
Surface Charge Distribution

Determination of the Stress Distribution at the Interface Metal-Oxide: Numerical and Theoretical Considerations

2005 ◽  
Vol 237-240 ◽  
pp. 145-150 ◽  
Author(s):  
Sébastien Garruchet ◽  
A. Hasnaoui ◽  
Olivier Politano ◽  
Tony Montesin ◽  
J. Marcos Salazar ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Stress Distribution ◽  
Oxide Film ◽  
Metal Oxide ◽  
Reaction Kinetics ◽  
Analytical Model ◽  
Equilibrium Thermodynamics ◽  
Theoretical Considerations ◽  
Molecular Dynamics Results

In this paper we give a brief presentation of the approaches we have recently developed on the oxidation of metals. Firstly, we present an analytical model based on non-equilibrium thermodynamics to describe the reaction kinetics present during the oxidation of a metal. Secondly, we present the molecular dynamics results obtained with a code specially tailored to study the oxidation and growth of an oxide film of aluminium. Our simulations present an excellent agreement with experimental results.

Determination of adsorption isotherms and solute activities from spreading pressure-surface charge data

1977 ◽  
Vol 62 (3) ◽  
pp. 454-460 ◽  
Author(s):  
Sherril D Christian ◽  
Glenn Dryhurst ◽  
Viktor Brabec ◽  
James G Baker
Keyword(s):  
Surface Charge ◽  
Adsorption Isotherms ◽  
Spreading Pressure ◽  
Pressure Surface

Determination of the pressure dependent melting temperatures of Al and Ni using molecular dynamics

2009 ◽  
Vol 106 (6) ◽  
pp. 063524 ◽  
Author(s):  
N. Scott Weingarten ◽  
William D. Mattson ◽  
Betsy M. Rice
Keyword(s):  
Molecular Dynamics ◽  
Melting Temperatures
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