Matches in SemOpenAlex for { <https://semopenalex.org/work/W3011645963> ?p ?o ?g. }
- W3011645963 abstract "We investigate the elementary steps at the microscopic level for proton diffusion in brucite under high pressure, which results from a complex interplay between two processes: the O-H reorientations motion around the $mathbf c$ axis and O-H covalent bond dissociations. First-principle path-integral molecular dynamics simulations reveal that the increasing pressure tends to lock the former motion, while, in contrast, it activates the latter which is mainly triggered by nuclear quantum effects. These two competing effects therefore give rise to a pressure sweet spot for proton diffusion within the mineral. In brucite ce{Mg(OH)2}, proton diffusion reaches a maximum for pressures close to 70GPa, while the structurally similar portlandite ce{Ca(OH)2} never shows proton diffusion within the pressure range and time scale that we explored. We analyze the different behaviors of brucite and portlandite, which might constitute two prototypes for other minerals with the same structure." @default.
- W3011645963 created "2020-03-23" @default.
- W3011645963 creator A5008185338 @default.
- W3011645963 creator A5022940525 @default.
- W3011645963 creator A5066500850 @default.
- W3011645963 creator A5086870845 @default.
- W3011645963 date "2020-02-21" @default.
- W3011645963 modified "2023-09-27" @default.
- W3011645963 title "Quantum driven proton diffusion in brucite-like minerals under high pressure" @default.
- W3011645963 cites W141730236 @default.
- W3011645963 cites W1485423384 @default.
- W3011645963 cites W1497912254 @default.
- W3011645963 cites W1538936441 @default.
- W3011645963 cites W1747942628 @default.
- W3011645963 cites W1965266844 @default.
- W3011645963 cites W1982982767 @default.
- W3011645963 cites W1984135072 @default.
- W3011645963 cites W1998162823 @default.
- W3011645963 cites W2001510550 @default.
- W3011645963 cites W2007912411 @default.
- W3011645963 cites W2018854158 @default.
- W3011645963 cites W2043361240 @default.
- W3011645963 cites W2045042865 @default.
- W3011645963 cites W2057980421 @default.
- W3011645963 cites W2069277084 @default.
- W3011645963 cites W2075373461 @default.
- W3011645963 cites W2082096253 @default.
- W3011645963 cites W2082545972 @default.
- W3011645963 cites W2092732045 @default.
- W3011645963 cites W2093568199 @default.
- W3011645963 cites W2095049247 @default.
- W3011645963 cites W2100090521 @default.
- W3011645963 cites W2120145199 @default.
- W3011645963 cites W2133061796 @default.
- W3011645963 cites W2147267417 @default.
- W3011645963 cites W2163681071 @default.
- W3011645963 cites W2164658175 @default.
- W3011645963 cites W2237393758 @default.
- W3011645963 cites W2312738875 @default.
- W3011645963 cites W2325184920 @default.
- W3011645963 cites W2330046102 @default.
- W3011645963 cites W2463873943 @default.
- W3011645963 cites W2465168560 @default.
- W3011645963 cites W2490633247 @default.
- W3011645963 cites W2506232167 @default.
- W3011645963 cites W2549285758 @default.
- W3011645963 cites W2589032724 @default.
- W3011645963 cites W2728705794 @default.
- W3011645963 cites W2801169100 @default.
- W3011645963 cites W2885006975 @default.
- W3011645963 cites W2895830494 @default.
- W3011645963 cites W2898104760 @default.
- W3011645963 cites W2964144511 @default.
- W3011645963 cites W3100143242 @default.
- W3011645963 cites W599122961 @default.
- W3011645963 hasPublicationYear "2020" @default.
- W3011645963 type Work @default.
- W3011645963 sameAs 3011645963 @default.
- W3011645963 citedByCount "0" @default.
- W3011645963 crossrefType "posted-content" @default.
- W3011645963 hasAuthorship W3011645963A5008185338 @default.
- W3011645963 hasAuthorship W3011645963A5022940525 @default.
- W3011645963 hasAuthorship W3011645963A5066500850 @default.
- W3011645963 hasAuthorship W3011645963A5086870845 @default.
- W3011645963 hasConcept C121332964 @default.
- W3011645963 hasConcept C147597530 @default.
- W3011645963 hasConcept C159467904 @default.
- W3011645963 hasConcept C159985019 @default.
- W3011645963 hasConcept C178790620 @default.
- W3011645963 hasConcept C185592680 @default.
- W3011645963 hasConcept C192562407 @default.
- W3011645963 hasConcept C2775899781 @default.
- W3011645963 hasConcept C2776432453 @default.
- W3011645963 hasConcept C2777216531 @default.
- W3011645963 hasConcept C2780021121 @default.
- W3011645963 hasConcept C523993062 @default.
- W3011645963 hasConcept C543218039 @default.
- W3011645963 hasConcept C54516573 @default.
- W3011645963 hasConcept C59593255 @default.
- W3011645963 hasConcept C62520636 @default.
- W3011645963 hasConcept C69357855 @default.
- W3011645963 hasConcept C97355855 @default.
- W3011645963 hasConceptScore W3011645963C121332964 @default.
- W3011645963 hasConceptScore W3011645963C147597530 @default.
- W3011645963 hasConceptScore W3011645963C159467904 @default.
- W3011645963 hasConceptScore W3011645963C159985019 @default.
- W3011645963 hasConceptScore W3011645963C178790620 @default.
- W3011645963 hasConceptScore W3011645963C185592680 @default.
- W3011645963 hasConceptScore W3011645963C192562407 @default.
- W3011645963 hasConceptScore W3011645963C2775899781 @default.
- W3011645963 hasConceptScore W3011645963C2776432453 @default.
- W3011645963 hasConceptScore W3011645963C2777216531 @default.
- W3011645963 hasConceptScore W3011645963C2780021121 @default.
- W3011645963 hasConceptScore W3011645963C523993062 @default.
- W3011645963 hasConceptScore W3011645963C543218039 @default.
- W3011645963 hasConceptScore W3011645963C54516573 @default.
- W3011645963 hasConceptScore W3011645963C59593255 @default.
- W3011645963 hasConceptScore W3011645963C62520636 @default.
- W3011645963 hasConceptScore W3011645963C69357855 @default.
- W3011645963 hasConceptScore W3011645963C97355855 @default.