Testing the hypothesis that solvent exchange limits the rates
of calcite growth and dissolution

J 2024

Testing the hypothesis that solvent exchange limits the rates of calcite growth and dissolution

NIKHIL, Rampal; Wang HSIU-WEN; Brady ALEXANDER; Borreguero JOSE; Denys BIRIUKOV et al.

Základní údaje

Originální název

Testing the hypothesis that solvent exchange limits the rates of calcite growth and dissolution

Autoři

NIKHIL, Rampal; Wang HSIU-WEN; Brady ALEXANDER; Borreguero JOSE; Denys BIRIUKOV ; Mamontov EUGENE a Stack ANDREW

Vydání

RSC Advances, Cambridge, Royal Society of Chemistry, 2024, 2046-2069

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10400 1.4 Chemical sciences

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 4.600

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14740/24:00138491

Organizační jednotka

Středoevropský technologický institut

Klíčová slova anglicky

MOLECULAR-DYNAMICS SIMULATIONS; WATER EXCHANGE; METAL-IONS; SURFACE-CHEMISTRY; AQUEOUS-SOLUTIONS; CRYSTAL-GROWTH; CARBONATE; KINETICS; MECHANISM; MINERALS

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 9. 3. 2025 17:31, Mgr. Eva Dubská

Anotace

V originále

It is established that the rates of solvent exchange at interfaces correlate with the rates of a number of mineral reactions, including growth, dissolution and ion sorption. To test if solvent exchange is limiting these rates, quasi-elastic neutron scattering (QENS) is used here to benchmark classical molecular dynamics (CMD) simulations of water bound to nanoparticulate calcite. Four distributions of solvent exchanges are found with residence times of 8.9 ps for water bound to calcium sites, 14 ps for that bound to carbonate sites and 16.7 and 85.1 ps for two bound waters in a shared calcium-carbonate conformation. By comparing rates and activation energies, it is found that solvent exchange limits reaction rates neither for growth nor dissolution, likely due to the necessity to form intermediate states during ion sorption. However, solvent exchange forms the ceiling for reaction rates and yields insight into more complex reaction pathways.

Citovat

NIKHIL, Rampal; Wang HSIU-WEN; Brady ALEXANDER; Borreguero JOSE; Denys BIRIUKOV; Mamontov EUGENE a Stack ANDREW. Testing the hypothesis that solvent exchange limits the rates of calcite growth and dissolution. RSC Advances. Cambridge: Royal Society of Chemistry, 2024, roč. 14, č. 22, s. 15743-15754. ISSN 2046-2069. Dostupné z: https://doi.org/10.1039/d4ra00565a.

@article{2468419,
   author = {Nikhil, Rampal and HsiuandWen, Wang and Alexander, Brady and Jose, Borreguero and Biriukov, Denys and Eugene, Mamontov and Andrew, Stack},
   article_location = {Cambridge},
   article_number = {22},
   doi = {https://doi.org/10.1039/d4ra00565a},
   keywords = {MOLECULAR-DYNAMICS SIMULATIONS; WATER EXCHANGE; METAL-IONS; SURFACE-CHEMISTRY; AQUEOUS-SOLUTIONS; CRYSTAL-GROWTH; CARBONATE; KINETICS; MECHANISM; MINERALS},
   language = {eng},
   issn = {2046-2069},
   journal = {RSC Advances},
   title = {Testing the hypothesis that solvent exchange limits the rates of calcite growth and dissolution},
   url = {https://pubs.rsc.org/en/content/articlelanding/2024/ra/d4ra00565a},
   volume = {14},
   year = {2024}
}

TY  - JOUR
ID  - 2468419
AU  - Nikhil, Rampal - Hsiu-Wen, Wang - Alexander, Brady - Jose, Borreguero - Biriukov, Denys - Eugene, Mamontov - Andrew, Stack
PY  - 2024
TI  - Testing the hypothesis that solvent exchange limits the rates of calcite growth and dissolution
JF  - RSC Advances
VL  - 14
IS  - 22
SP  - 15743-15754
EP  - 15743-15754
PB  - Royal Society of Chemistry
SN  - 20462069
KW  - MOLECULAR-DYNAMICS SIMULATIONS
KW  - WATER EXCHANGE
KW  - METAL-IONS
KW  - SURFACE-CHEMISTRY
KW  - AQUEOUS-SOLUTIONS
KW  - CRYSTAL-GROWTH
KW  - CARBONATE
KW  - KINETICS
KW  - MECHANISM
KW  - MINERALS
UR  - https://pubs.rsc.org/en/content/articlelanding/2024/ra/d4ra00565a
N2  - It is established that the rates of solvent exchange at interfaces correlate with the rates of a number of mineral reactions, including growth, dissolution and ion sorption. To test if solvent exchange is limiting these rates, quasi-elastic neutron scattering (QENS) is used here to benchmark classical molecular dynamics (CMD) simulations of water bound to nanoparticulate calcite. Four distributions of solvent exchanges are found with residence times of 8.9 ps for water bound to calcium sites, 14 ps for that bound to carbonate sites and 16.7 and 85.1 ps for two bound waters in a shared calcium-carbonate conformation. By comparing rates and activation energies, it is found that solvent exchange limits reaction rates neither for growth nor dissolution, likely due to the necessity to form intermediate states during ion sorption. However, solvent exchange forms the ceiling for reaction rates and yields insight into more complex reaction pathways.
ER  -

NIKHIL, Rampal; Wang HSIU-WEN; Brady ALEXANDER; Borreguero JOSE; Denys BIRIUKOV; Mamontov EUGENE a Stack ANDREW. Testing the hypothesis that solvent exchange limits the rates of calcite growth and dissolution. \textit{RSC Advances}. Cambridge: Royal Society of Chemistry, 2024, roč.~14, č.~22, s.~15743-15754. ISSN~2046-2069. Dostupné z: https://doi.org/10.1039/d4ra00565a.

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