First-principles investigation of decomposition and adsorption properties of RDX on the surface of MgH2
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2017.09.005
Abstract: Abstract Surface adsorption and decomposition mechanisms of cyclotrimethylenetrinitramine (RDX) molecules on the MgH2 (1 1 0) crystal face are investigated in this paper by employing the First-Principles. With the N-NO2 bond of RDX molecules as a reference, 12… read more here.
Keywords: adsorption; bond; mgh2 crystal; rdx ... See more keywords
Crystal face dependent wettability of α-quartz: Elucidation by time-of-flight secondary ion mass spectrometry techniques combined with molecular dynamics.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of colloid and interface science"
DOI: 10.1016/j.jcis.2021.09.047
Abstract: HYPOTHESIS Quartz is one of the most common but important minerals, and its wettability plays a significant role in affecting various natural and industrial processes. Studies have revealed that different crystal faces of quartz are… read more here.
Keywords: quartz; crystal face; wettability; dependent wettability ... See more keywords
Crystal face dependent intrinsic wettability of metal oxide surfaces
Sign Up to like & getrecommendations! Published in 2021 at "National Science Review"
DOI: 10.1093/nsr/nwaa166
Abstract: Abstract Knowledge of intrinsic wettability at solid/liquid interfaces at the molecular level perspective is significant in understanding crucial progress in some fields, such as electrochemistry, molecular biology and earth science. It is generally believed that… read more here.
Keywords: topography; surface; crystal face; wettability ... See more keywords
First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review Materials"
DOI: 10.1103/physrevmaterials.3.034401
Abstract: A density-functional theory investigation of the (100) and (110) surfaces of the body-centered cubic (bcc) Fe1-xbCrxb binary alloys, x(b) read more here.
Keywords: principles study; face specificity; first principles; specificity surface ... See more keywords