Sialic acid-triggered macroscopic properties switching on a smart polymer surface
Sign Up to like & getrecommendations! Published in 2018 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.08.150
Abstract: Abstract Constructing smart surfaces with responsive polymers capable of dynamically and reversibly changing their chemical and physical properties by responding to the recognition of biomolecules remains a challenging task. And, the key to achieving this… read more here.
Keywords: acid; surface; macroscopic properties; sialic acid ... See more keywords
Macroscopic properties of single-crystalline and polycrystalline graphene on soft substrate for transparent electrode applications
Sign Up to like & getrecommendations! Published in 2021 at "Carbon"
DOI: 10.1016/j.carbon.2021.02.097
Abstract: Abstract Large-area graphene synthesized by a chemical vapor deposition (CVD) method is promising for a flexible, stretchable transparent electrode but suffers from structural defects such as grain boundaries, which causes to degrade its physical properties.… read more here.
Keywords: transparent; single crystalline; graphene; transparent electrode ... See more keywords
Modeling Soil Organic Matter: Changes in Macroscopic Properties due to Microscopic Changes
Sign Up to like & getrecommendations! Published in 2021 at "Geochimica et Cosmochimica Acta"
DOI: 10.1016/j.gca.2021.05.035
Abstract: Abstract Soil Organic Matter (SOM) is composed of a complex and heterogeneous mixture of organic compounds. It has been imperative to understand the structure, water accessibility, conformation, interfaces and reactivity of SOM with its surrounding… read more here.
Keywords: organic matter; macroscopic properties; water; soil organic ... See more keywords
COGITO: A Coarse-Grained Force Field for the Simulation of Macroscopic Properties of Triacylglycerides
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00975
Abstract: The use of molecular dynamics simulations is becoming ever more widespread; however, the application of this to pure triacylglyceride (TAG) systems is not. In this study, we are presenting the development, and validation, of a… read more here.
Keywords: force field; coarse grained; macroscopic properties;
Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents
Sign Up to like & getrecommendations! Published in 2022 at "Nature Communications"
DOI: 10.1038/s41467-021-27842-z
Abstract: Deep eutectic solvents (DESs) are an emerging class of non-aqueous solvents that are potentially scalable, easy to prepare and functionalize for many applications ranging from biomass processing to energy storage technologies. Predictive understanding of the… read more here.
Keywords: eutectic solvents; evolution; choline chloride; macroscopic properties ... See more keywords
Structure, microparameters and properties of crosslinked DGEBA/MTHPA: A molecular dynamics simulation
Sign Up to like & getrecommendations! Published in 2018 at "AIP Advances"
DOI: 10.1063/1.5041283
Abstract: Investigating the relationship between microstructure and macroscopic properties of epoxy resin (EP) materials for high-voltage insulation at the molecular level can provide theoretical guidance for the synthetic design of EP. Here, using diglycidyl ether (DGEBA)… read more here.
Keywords: molecular dynamics; dgeba mthpa; mthpa; crosslinking density ... See more keywords
Exploring the Macroscopic Properties of Humic Substances Using Modeling and Molecular Simulations
Sign Up to like & getrecommendations! Published in 2023 at "Agronomy"
DOI: 10.3390/agronomy13041044
Abstract: Soil organic matter (SOM) is composed of a complex and heterogeneous mixture of organic compounds, which poses a challenge in understanding it on an atomistic level. Based on the progress of molecular dynamics simulations and… read more here.
Keywords: macroscopic properties; humic substances; using modeling; properties humic ... See more keywords