Experimental and molecular insights on the regulatory effects of solvent on CaC2 reaction activity
Sign Up to like & getrecommendations! Published in 2024 at "AIChE Journal"
DOI: 10.1002/aic.18511
Abstract: Calcium carbide (CaC2) is a valuable carbanion resource, but the reactivity is highly restricted by its insolubility and super‐basicity. For this, the effect of solvent and mechanical forces on its reactivity is investigated extensively here… read more here.
Keywords: insights regulatory; molecular insights; regulatory effects; experimental molecular ... See more keywords
Experimental and molecular dynamics studies on the durability of sustainable cement-based composites: Reinforced by graphene
Sign Up to like & getrecommendations! Published in 2020 at "Construction and Building Materials"
DOI: 10.1016/j.conbuildmat.2020.119566
Abstract: Abstract Due to the well impervious of graphene-based materials, it has been considered as a potential additive to enhance the durability of a sustainable cement-based material. In this paper, graphene oxide (GO), as a unique… read more here.
Keywords: sustainable cement; cement based; experimental molecular; molecular dynamics ... See more keywords
Experimental and molecular modelling study of beta zeolite as drug delivery system
Sign Up to like & getrecommendations! Published in 2021 at "Microporous and Mesoporous Materials"
DOI: 10.1016/j.micromeso.2021.111152
Abstract: Abstract The theoretical and experimental study of the use of beta-type zeolite as a carrier for the isoniazid drug was evaluated. For that, the study of adsorption isotherm was carried out to understand aspects of… read more here.
Keywords: molecular modelling; zeolite drug; experimental molecular; drug ... See more keywords
Experimental and molecular dynamics simulation study of chemically stable superhydrophobic surfaces
Sign Up to like & getrecommendations! Published in 2021 at "Surface and Coatings Technology"
DOI: 10.1016/j.surfcoat.2021.127236
Abstract: Abstract Experimental and molecular dynamics simulation study was used to clarify the hydrophilicity of substrate surfaces and hydrophobicity of as-prepared surfaces at molecular level. First, an easy one-step approach was utilized to construct superhydrophobic surfaces… read more here.
Keywords: superhydrophobic surfaces; dynamics simulation; experimental molecular; surface ... See more keywords
Combined Experimental and Molecular Simulation Study of Insulin-Chitosan Complexation Driven by Electrostatic Interactions
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.9b00814
Abstract: Protein-polysaccharide complexes constructed via self-assembly method are often used to develop novel biomaterials for a wide range of applications in biomedicine, food and biotechnology. The objective of this work was to investigate theoretically and to… read more here.
Keywords: driven electrostatic; experimental molecular; complexation; molecular simulation ... See more keywords
Comparative Experimental and Molecular Simulation Study of the Entropic Viscoelasticity of End-Linked Polymer Networks
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DOI: 10.1021/acs.macromol.0c00972
Abstract: Bifunctional vinyl-terminated poly(dimethylsiloxane) chains are end-linked by tetrafunctional tetrakis(dimethylsiloxy)silane cross-linkers to produce irregular polymer networks with controlled stoi... read more here.
Keywords: comparative experimental; experimental molecular; polymer networks; simulation study ... See more keywords
Effect of Solute on Interfacial Properties and Micelle Structure of Dodecylbenzenesulfonate (DBS): Experimental and Molecular Dynamics Studies
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DOI: 10.3390/ijms25010678
Abstract: A combined experimental and molecular dynamic simulation approach was used to examine the structure and interfacial properties of solute-saturated micelles. The properties of dodecylbenzenesulfonate (DBS) micelles were examined in dodecane and benzene hydrocarbon systems. Pyrene… read more here.
Keywords: dodecylbenzenesulfonate dbs; structure; interfacial properties; experimental molecular ... See more keywords