FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3100344381> ?p ?o ?g. }

• W3100344381 endingPage "1086" @default.
• W3100344381 startingPage "1086" @default.
• W3100344381 abstract "Performance tests on caffeine’s corrosion inhibition properties and their derivatives against copper corrosion have been previously reported experimentally using gravimetric and electrochemical analyses. The test was able to measure the efficiency of their corrosion inhibition accurately. However, the caffeine and its derivatives’ structure patterns and coating mechanisms when interacting with metals during copper corrosion inhibition have not been explained in detail by experimental studies. In the present study, the theoretical density functional study (DFT), ab initio MP2, and Monte Carlo simulation approaches explain the problem. The geometrical and quantum chemical parameters of inhibitors were compared under normal and protonated conditions in the gas and aqueous environments. Theoretical studies can accurately determine the molecule’s geometrical parameters and successfully explain the quantum parameters of inhibitors. Molecular dynamics are applied to study the mechanism of interaction between inhibitors and metal surfaces in an explicit water molecule environment. The energy absorption of caffeine and its derivatives on metal surfaces was linear, with quantum parameters calculated from the density functional theory and an ab initio approach. Furthermore, these theoretical study results align with the previously reported experimental studies published by de Souza et al. The inhibition efficiency ranking of studied molecules preventing copper corrosion was caffeine > theobromine > theophylline. This theoretical approach is expected to bridge the gap in designing effective corrosion inhibitors." @default.
• W3100344381 created "2020-11-23" @default.
• W3100344381 creator A5021382701 @default.
• W3100344381 creator A5038284811 @default.
• W3100344381 creator A5048340690 @default.
• W3100344381 creator A5052450469 @default.
• W3100344381 creator A5057092901 @default.
• W3100344381 creator A5074888333 @default.
• W3100344381 date "2020-11-13" @default.
• W3100344381 modified "2023-10-03" @default.
• W3100344381 title "Quantum Chemical and Monte Carlo Simulation Studies on Inhibition Performance of Caffeine and Its Derivatives against Corrosion of Copper" @default.
• W3100344381 cites W1644816907 @default.
• W3100344381 cites W1965173894 @default.
• W3100344381 cites W1967990379 @default.
• W3100344381 cites W1977039324 @default.
• W3100344381 cites W1977932485 @default.
• W3100344381 cites W1987241361 @default.
• W3100344381 cites W1990147235 @default.
• W3100344381 cites W1996774964 @default.
• W3100344381 cites W1996913248 @default.
• W3100344381 cites W2006441761 @default.
• W3100344381 cites W2014692446 @default.
• W3100344381 cites W2022911913 @default.
• W3100344381 cites W2023410934 @default.
• W3100344381 cites W2024060531 @default.
• W3100344381 cites W2030082437 @default.
• W3100344381 cites W2044042822 @default.
• W3100344381 cites W2044466050 @default.
• W3100344381 cites W2046060326 @default.
• W3100344381 cites W2049725938 @default.
• W3100344381 cites W2059519577 @default.
• W3100344381 cites W2062754089 @default.
• W3100344381 cites W2065579828 @default.
• W3100344381 cites W2066053481 @default.
• W3100344381 cites W2067231127 @default.
• W3100344381 cites W2068559689 @default.
• W3100344381 cites W2069394865 @default.
• W3100344381 cites W2069598749 @default.
• W3100344381 cites W2070274063 @default.
• W3100344381 cites W2088831713 @default.
• W3100344381 cites W2157670470 @default.
• W3100344381 cites W2158040090 @default.
• W3100344381 cites W2316373034 @default.
• W3100344381 cites W2331827140 @default.
• W3100344381 cites W2413125488 @default.
• W3100344381 cites W2481292209 @default.
• W3100344381 cites W2611072627 @default.
• W3100344381 cites W2618562181 @default.
• W3100344381 cites W2740504016 @default.
• W3100344381 cites W2775690435 @default.
• W3100344381 cites W2783769572 @default.
• W3100344381 cites W2897116080 @default.
• W3100344381 cites W2927106913 @default.
• W3100344381 cites W2988509588 @default.
• W3100344381 cites W2992017987 @default.
• W3100344381 cites W2992765480 @default.
• W3100344381 cites W2995337974 @default.
• W3100344381 cites W2997012568 @default.
• W3100344381 cites W2998754492 @default.
• W3100344381 cites W3004036845 @default.
• W3100344381 cites W3006523714 @default.
• W3100344381 cites W3006704186 @default.
• W3100344381 cites W3006909701 @default.
• W3100344381 cites W3018475223 @default.
• W3100344381 cites W3025070878 @default.
• W3100344381 cites W3033803240 @default.
• W3100344381 cites W3036335814 @default.
• W3100344381 cites W3040784914 @default.
• W3100344381 cites W3165385983 @default.
• W3100344381 cites W4231649355 @default.
• W3100344381 cites W856098074 @default.
• W3100344381 doi "https://doi.org/10.3390/coatings10111086" @default.
• W3100344381 hasPublicationYear "2020" @default.
• W3100344381 type Work @default.
• W3100344381 sameAs 3100344381 @default.
• W3100344381 citedByCount "31" @default.
• W3100344381 countsByYear W31003443812021 @default.
• W3100344381 countsByYear W31003443812022 @default.
• W3100344381 countsByYear W31003443812023 @default.
• W3100344381 crossrefType "journal-article" @default.
• W3100344381 hasAuthorship W3100344381A5021382701 @default.
• W3100344381 hasAuthorship W3100344381A5038284811 @default.
• W3100344381 hasAuthorship W3100344381A5048340690 @default.
• W3100344381 hasAuthorship W3100344381A5052450469 @default.
• W3100344381 hasAuthorship W3100344381A5057092901 @default.
• W3100344381 hasAuthorship W3100344381A5074888333 @default.
• W3100344381 hasBestOaLocation W31003443811 @default.
• W3100344381 hasConcept C105795698 @default.
• W3100344381 hasConcept C134018914 @default.
• W3100344381 hasConcept C147597530 @default.
• W3100344381 hasConcept C147789679 @default.
• W3100344381 hasConcept C152365726 @default.
• W3100344381 hasConcept C159467904 @default.
• W3100344381 hasConcept C178790620 @default.
• W3100344381 hasConcept C185592680 @default.
• W3100344381 hasConcept C192562407 @default.
• W3100344381 hasConcept C19499675 @default.
• W3100344381 hasConcept C20625102 @default.

• next