Matches in SemOpenAlex for { <https://semopenalex.org/work/W4308662617> ?p ?o ?g. }
Showing items 1 to 75 of
75
with 100 items per page.
- W4308662617 abstract "Molecular simulations involving electrolytes are usually performed at a fixed amount of salt ions in the simulation box, reproducing macroscopic concentration. Although this statement is valid in the bulk, the concentration of an electrolyte confined in a nanoporous materials such as MOFs or zeolites is greatly affected and remains a priori unknown. The nanoporous material in equilibrium with the bulk electrolyte exchange water and ions at a given chemical potential in the semigrand canonical ensemble that must be calibrated in order to determine the concentration in the nanoporous material. In this work, we propose an algorithm based on non-equilibrium candidate Monte Carlo (NCMC) moves to ultimately perform MC simulations in contact with a saline reservoir. First, we adapt the Widom insertion technique to calibrate the chemical potential by alchemically transmuting water molecules into ions by using NCMC moves. The chemical potential defines a Monte carlo osmostat in the semigrand constant volume and temperature ensemble to be added in a Monte Carlo simulation where the number of ions fluctuates. In order to validate the method, we adapted the NCMC move to determine the free energy of water solvation and subsequently explore thermodynamics of electrolyte solvation at infinite dilution in water. Finally, we implemented the osmostat in MC simulations initialized with bulk water that are driven towards electrolytes of similar concencentration as the saline reservoir. Our results demonstrate that alchemical osmostat MC simulation is a promising tool for use to sample electrolyte insertion in nanoporous materials." @default.
- W4308662617 created "2022-11-13" @default.
- W4308662617 creator A5013459266 @default.
- W4308662617 creator A5019595095 @default.
- W4308662617 creator A5050511520 @default.
- W4308662617 creator A5053072566 @default.
- W4308662617 date "2022-11-10" @default.
- W4308662617 modified "2023-09-23" @default.
- W4308662617 title "Alchemical osmostat for MC simulation: Sampling aqueous electrolyte solution in open systems" @default.
- W4308662617 doi "https://doi.org/10.26434/chemrxiv-2022-mxd0c" @default.
- W4308662617 hasPublicationYear "2022" @default.
- W4308662617 type Work @default.
- W4308662617 citedByCount "0" @default.
- W4308662617 crossrefType "posted-content" @default.
- W4308662617 hasAuthorship W4308662617A5013459266 @default.
- W4308662617 hasAuthorship W4308662617A5019595095 @default.
- W4308662617 hasAuthorship W4308662617A5050511520 @default.
- W4308662617 hasAuthorship W4308662617A5053072566 @default.
- W4308662617 hasBestOaLocation W43086626171 @default.
- W4308662617 hasConcept C105795698 @default.
- W4308662617 hasConcept C121332964 @default.
- W4308662617 hasConcept C121864883 @default.
- W4308662617 hasConcept C145148216 @default.
- W4308662617 hasConcept C147789679 @default.
- W4308662617 hasConcept C148093993 @default.
- W4308662617 hasConcept C159467904 @default.
- W4308662617 hasConcept C170961132 @default.
- W4308662617 hasConcept C171250308 @default.
- W4308662617 hasConcept C17525397 @default.
- W4308662617 hasConcept C178790620 @default.
- W4308662617 hasConcept C184651966 @default.
- W4308662617 hasConcept C185592680 @default.
- W4308662617 hasConcept C192562407 @default.
- W4308662617 hasConcept C19499675 @default.
- W4308662617 hasConcept C33923547 @default.
- W4308662617 hasConcept C48940184 @default.
- W4308662617 hasConcept C68801617 @default.
- W4308662617 hasConcept C96618451 @default.
- W4308662617 hasConcept C97355855 @default.
- W4308662617 hasConceptScore W4308662617C105795698 @default.
- W4308662617 hasConceptScore W4308662617C121332964 @default.
- W4308662617 hasConceptScore W4308662617C121864883 @default.
- W4308662617 hasConceptScore W4308662617C145148216 @default.
- W4308662617 hasConceptScore W4308662617C147789679 @default.
- W4308662617 hasConceptScore W4308662617C148093993 @default.
- W4308662617 hasConceptScore W4308662617C159467904 @default.
- W4308662617 hasConceptScore W4308662617C170961132 @default.
- W4308662617 hasConceptScore W4308662617C171250308 @default.
- W4308662617 hasConceptScore W4308662617C17525397 @default.
- W4308662617 hasConceptScore W4308662617C178790620 @default.
- W4308662617 hasConceptScore W4308662617C184651966 @default.
- W4308662617 hasConceptScore W4308662617C185592680 @default.
- W4308662617 hasConceptScore W4308662617C192562407 @default.
- W4308662617 hasConceptScore W4308662617C19499675 @default.
- W4308662617 hasConceptScore W4308662617C33923547 @default.
- W4308662617 hasConceptScore W4308662617C48940184 @default.
- W4308662617 hasConceptScore W4308662617C68801617 @default.
- W4308662617 hasConceptScore W4308662617C96618451 @default.
- W4308662617 hasConceptScore W4308662617C97355855 @default.
- W4308662617 hasLocation W43086626171 @default.
- W4308662617 hasOpenAccess W4308662617 @default.
- W4308662617 hasPrimaryLocation W43086626171 @default.
- W4308662617 hasRelatedWork W1493716428 @default.
- W4308662617 hasRelatedWork W1983364767 @default.
- W4308662617 hasRelatedWork W1986193082 @default.
- W4308662617 hasRelatedWork W1995087919 @default.
- W4308662617 hasRelatedWork W2000061937 @default.
- W4308662617 hasRelatedWork W2005883065 @default.
- W4308662617 hasRelatedWork W2032431683 @default.
- W4308662617 hasRelatedWork W2056686853 @default.
- W4308662617 hasRelatedWork W2875612841 @default.
- W4308662617 hasRelatedWork W2994643156 @default.
- W4308662617 isParatext "false" @default.
- W4308662617 isRetracted "false" @default.
- W4308662617 workType "article" @default.