Molecular origins of Epoxy-Amine/Iron oxide interphase formation

Autor: Suzanne Morsch, Charlie R. Wand, Seyedgholamreza Emad, Stuart Lyon, Flor Siperstein, Mikhail Malanin, Julia Muche, Anja Caspari, Astrid Drechsler, Klaus-Jochen Eichhorn, Simon Gibbon

Publikováno v: Journal of Colloid and Interface Science. 613:415-425

Interphase properties in composites, adhesives and protective coatings can be predicted on the basis of interfacial interactions between polymeric precursor molecules and the inorganic surface during network formation. The strength of molecular inter

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4883fc2877cc9938806be356698cba08
https://doi.org/10.1016/j.jcis.2022.01.016

Adsorption of Epoxy Oligomers on Iron Oxide Surfaces: The Importance of Surface Treatment and the Role of Entropy

Autor: Charlie R. Wand, Simon R. Gibbon, Flor R. Siperstein

Publikováno v: Wand, C R, Gibbon, S & Siperstein, F R 2021, ' Adsorption of Epoxy Oligomers on Iron Oxide Surfaces: The Importance of Surface Treatment and the Role of Entropy ', Langmuir . https://doi.org/10.1021/acs.langmuir.1c02015

Epoxy-based coatings are widely used in a range of industries as protective coatings. The performance of the final solid-polymer system is dependent on the physicochemical properties of the interface and the interaction between the polymer and the so

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe28fc4cea5abac02869585ed43ce7ab
https://pubmed.ncbi.nlm.nih.gov/34644491

Solubilities of pyrene in organic solvents: Comparison between chemical potential calculations using a cavity-based method and direct coexistence simulations

Autor: Erich A. Müller, Guadalupe Jiménez-Serratos, Charlie R. Wand, Maziar Fayaz-Torshizi, Daan Frenkel

Publikováno v: The Journal of Chemical Thermodynamics. 131:620-629

In this paper, we benchmark a cavity-based simulation method for calculating the relative solubility of large molecules in explicit solvents. The essence of the procedure is the accounting of the Gibbs energy change associated with an alchemical ther

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af71175cc9c38023c274df5b05828a2f
https://doi.org/10.1016/j.jct.2018.11.029

Negative thermal expansion of poly(vinylidene fluoride) and polyethylene tie molecules: A molecular dynamics study

Autor: Charlie R. Wand, Kim Bolton

Publikováno v: Journal of Polymer Science Part B: Polymer Physics. 54:2223-2232

The mechanism of thermal actuation for poly(vinylidene fluoride) (PVDF) and polyethylene (PE) tie molecules has been investigated using molecular dynamics simulations. Tie molecules are found in se ...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2a2a910867691a5f804c83127d446599
https://doi.org/10.1002/polb.24131

Calculation of the water-octanol partition coefficient of cholesterol for SPC, TIP3P, and TIP4P water

Autor: Carlos Vega, Jorge R. Espinosa, Eduardo Sanz, Charlie R. Wand, Daan Frenkel

Publikováno v: The Journal of Chemical Physics. 149:224501

We present a numerical study of the relative solubility of cholesterol in octanol and water. Our calculations allow us to compare the accuracy of the computed values of the excess chemical potential of cholesterol for several widely used water models

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5df2e4eee8cdcc2210b7b614522873e6
https://doi.org/10.1063/1.5054056