Matches in SemOpenAlex for { <https://semopenalex.org/work/W4365459839> ?p ?o ?g. }
- W4365459839 endingPage "121630" @default.
- W4365459839 startingPage "121630" @default.
- W4365459839 abstract "While molecular dynamics (MD) models for reverse osmosis (RO) and nanofiltration (NF) membranes are useful for studying water filtration processes, the specific water model and force-field parameters have a profound impact on key measures such as flux and diffusivity. Moreover, ensemble related parameters such as temperature and how it is controlled via a thermostat also affect simulation results. To quantify these effects, we investigate the performance of three commonly used water models, SPC/E, TIP3P, and TIP4P, in simulating an NF membrane system at varying temperatures and thermostat settings. All three water models successfully capture the Arrhenius relationship between water diffusivity and temperature as well as the linear relationship between water flux through the membrane and water diffusivity in the membrane. However, SPC/E underpredicts, TIP3P overpredicts, and TIP4P most accurately reproduces the water dynamics, especially water self-diffusivity, compared to experiments. We also investigate the effect of the water model on common salt solutions at various concentrations. TIP4P generally outperforms the other two water models when describing ion diffusivities and water solvation shells around ions. These findings indicate that TIP4P is an appropriate water model to use in polyamide membrane MD simulations." @default.
- W4365459839 created "2023-04-15" @default.
- W4365459839 creator A5014744105 @default.
- W4365459839 creator A5065412908 @default.
- W4365459839 creator A5077738807 @default.
- W4365459839 date "2023-07-01" @default.
- W4365459839 modified "2023-10-03" @default.
- W4365459839 title "Effect of molecular dynamics water models on flux, diffusivity, and ion dynamics for polyamide membrane simulations" @default.
- W4365459839 cites W1964095358 @default.
- W4365459839 cites W1968666708 @default.
- W4365459839 cites W1969676541 @default.
- W4365459839 cites W1975319057 @default.
- W4365459839 cites W1976499671 @default.
- W4365459839 cites W1977255921 @default.
- W4365459839 cites W1982200982 @default.
- W4365459839 cites W1982798986 @default.
- W4365459839 cites W1983523169 @default.
- W4365459839 cites W1985598807 @default.
- W4365459839 cites W1987327282 @default.
- W4365459839 cites W1991794210 @default.
- W4365459839 cites W1994820621 @default.
- W4365459839 cites W1997630751 @default.
- W4365459839 cites W1997827564 @default.
- W4365459839 cites W1998207905 @default.
- W4365459839 cites W1999184503 @default.
- W4365459839 cites W2000118825 @default.
- W4365459839 cites W2001626946 @default.
- W4365459839 cites W2005188055 @default.
- W4365459839 cites W2007964558 @default.
- W4365459839 cites W2013010208 @default.
- W4365459839 cites W2017196167 @default.
- W4365459839 cites W2017493899 @default.
- W4365459839 cites W2018886922 @default.
- W4365459839 cites W2027408247 @default.
- W4365459839 cites W2032642369 @default.
- W4365459839 cites W2035266068 @default.
- W4365459839 cites W2038079648 @default.
- W4365459839 cites W2041049135 @default.
- W4365459839 cites W2041276064 @default.
- W4365459839 cites W2049475242 @default.
- W4365459839 cites W2052811532 @default.
- W4365459839 cites W2055863460 @default.
- W4365459839 cites W2057477511 @default.
- W4365459839 cites W2058955158 @default.
- W4365459839 cites W2059165790 @default.
- W4365459839 cites W2060079863 @default.
- W4365459839 cites W2065399417 @default.
- W4365459839 cites W2067174909 @default.
- W4365459839 cites W2067200099 @default.
- W4365459839 cites W2069003160 @default.
- W4365459839 cites W2069897233 @default.
- W4365459839 cites W2087596773 @default.
- W4365459839 cites W2094879588 @default.
- W4365459839 cites W2106140689 @default.
- W4365459839 cites W2106917175 @default.
- W4365459839 cites W2139854934 @default.
- W4365459839 cites W2147993766 @default.
- W4365459839 cites W2150981663 @default.
- W4365459839 cites W2158790446 @default.
- W4365459839 cites W2203984186 @default.
- W4365459839 cites W2274928922 @default.
- W4365459839 cites W2284443554 @default.
- W4365459839 cites W2316680399 @default.
- W4365459839 cites W2324824843 @default.
- W4365459839 cites W2327637448 @default.
- W4365459839 cites W2331085282 @default.
- W4365459839 cites W2338081240 @default.
- W4365459839 cites W2394658437 @default.
- W4365459839 cites W2513251878 @default.
- W4365459839 cites W2514846801 @default.
- W4365459839 cites W2553758050 @default.
- W4365459839 cites W2556710749 @default.
- W4365459839 cites W2804006311 @default.
- W4365459839 cites W2946394068 @default.
- W4365459839 cites W2950734142 @default.
- W4365459839 cites W2990422969 @default.
- W4365459839 cites W3005474218 @default.
- W4365459839 cites W3029614626 @default.
- W4365459839 cites W3046751266 @default.
- W4365459839 cites W3101133056 @default.
- W4365459839 cites W3114025680 @default.
- W4365459839 cites W3193536562 @default.
- W4365459839 cites W3214291761 @default.
- W4365459839 cites W4213247405 @default.
- W4365459839 cites W4214812227 @default.
- W4365459839 cites W4280570073 @default.
- W4365459839 cites W4311502766 @default.
- W4365459839 doi "https://doi.org/10.1016/j.memsci.2023.121630" @default.
- W4365459839 hasPublicationYear "2023" @default.
- W4365459839 type Work @default.
- W4365459839 citedByCount "2" @default.
- W4365459839 countsByYear W43654598392023 @default.
- W4365459839 crossrefType "journal-article" @default.
- W4365459839 hasAuthorship W4365459839A5014744105 @default.
- W4365459839 hasAuthorship W4365459839A5065412908 @default.
- W4365459839 hasAuthorship W4365459839A5077738807 @default.
- W4365459839 hasConcept C119049451 @default.
- W4365459839 hasConcept C121332964 @default.