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- W3157498255 abstract "The Helmholtz free energy, energy, and entropy of mixing of N,N-dimethylformamide (DMF) and water are calculated in the entire composition range by means of Monte Carlo computer simulations and thermodynamic integration using all possible combinations of five DMF and three widely used water models. Our results reveal that the mixing of DMF and water is highly non-ideal. Thus, in their dilute solutions, both molecules induce structural ordering of the major component, as evidenced by the concomitant decrease in the entropy. Among the 15 model combinations considered, only 4 reproduce the well-known full miscibility of DMF and water, 3 of which strongly exaggerate the thermodynamic driving force of the miscibility. Thus, the combination of the CS2 model of DMF and the TIP4P/2005 water model reproduces the properties of the DMF-water mixtures far better than the other combinations tested. Our results also reveal that moving a fractional negative charge from the N atom to the O atom of the DMF molecule, leading to the increase in its dipole moment, improves the miscibility of the model with water. Starting from the CS2 model and optimizing the charge to be moved, we propose a new model of DMF that reproduces very accurately both the Helmholtz free energy of mixing of aqueous DMF solutions in the entire composition range (when used in combination with the TIP4P/2005 water model) and also the internal energy of neat DMF." @default.
- W3157498255 created "2021-05-10" @default.
- W3157498255 creator A5012287171 @default.
- W3157498255 creator A5016193834 @default.
- W3157498255 creator A5033897543 @default.
- W3157498255 date "2021-05-05" @default.
- W3157498255 modified "2023-09-25" @default.
- W3157498255 title "Calculation of the Free Energy of Mixing as a Tool for Assessing and Improving Potential Models: The Case of the <i>N</i>,<i>N</i>-Dimethylformamide–Water System" @default.
- W3157498255 cites W1547689858 @default.
- W3157498255 cites W1876976089 @default.
- W3157498255 cites W1964332081 @default.
- W3157498255 cites W1965822425 @default.
- W3157498255 cites W1966078827 @default.
- W3157498255 cites W1973280481 @default.
- W3157498255 cites W1973947758 @default.
- W3157498255 cites W1973975325 @default.
- W3157498255 cites W1976499671 @default.
- W3157498255 cites W1977429025 @default.
- W3157498255 cites W1986478391 @default.
- W3157498255 cites W1987567268 @default.
- W3157498255 cites W1988259403 @default.
- W3157498255 cites W1989234729 @default.
- W3157498255 cites W1991215536 @default.
- W3157498255 cites W1995495169 @default.
- W3157498255 cites W1997064297 @default.
- W3157498255 cites W2000456051 @default.
- W3157498255 cites W2001616722 @default.
- W3157498255 cites W2003975521 @default.
- W3157498255 cites W2012742537 @default.
- W3157498255 cites W2015157721 @default.
- W3157498255 cites W2015890065 @default.
- W3157498255 cites W2017040876 @default.
- W3157498255 cites W2025210012 @default.
- W3157498255 cites W2026100740 @default.
- W3157498255 cites W2027224584 @default.
- W3157498255 cites W2027924824 @default.
- W3157498255 cites W2029167395 @default.
- W3157498255 cites W2029439445 @default.
- W3157498255 cites W2032106314 @default.
- W3157498255 cites W2032819117 @default.
- W3157498255 cites W2035226063 @default.
- W3157498255 cites W2040045405 @default.
- W3157498255 cites W2041265248 @default.
- W3157498255 cites W2041842955 @default.
- W3157498255 cites W2042374510 @default.
- W3157498255 cites W2042639775 @default.
- W3157498255 cites W2044747167 @default.
- W3157498255 cites W2044843062 @default.
- W3157498255 cites W2049475242 @default.
- W3157498255 cites W2051381895 @default.
- W3157498255 cites W2055400132 @default.
- W3157498255 cites W2058938611 @default.
- W3157498255 cites W2061552849 @default.
- W3157498255 cites W2062869716 @default.
- W3157498255 cites W2063715525 @default.
- W3157498255 cites W2063994248 @default.
- W3157498255 cites W2064854055 @default.
- W3157498255 cites W2066920907 @default.
- W3157498255 cites W2067198400 @default.
- W3157498255 cites W2069882545 @default.
- W3157498255 cites W2070615044 @default.
- W3157498255 cites W2076142002 @default.
- W3157498255 cites W2076555939 @default.
- W3157498255 cites W2076812876 @default.
- W3157498255 cites W2077825282 @default.
- W3157498255 cites W2080136120 @default.
- W3157498255 cites W2082719429 @default.
- W3157498255 cites W2083316711 @default.
- W3157498255 cites W2084797887 @default.
- W3157498255 cites W2087638869 @default.
- W3157498255 cites W2092809869 @default.
- W3157498255 cites W2098463505 @default.
- W3157498255 cites W2142569799 @default.
- W3157498255 cites W2145589768 @default.
- W3157498255 cites W2149733425 @default.
- W3157498255 cites W2150177424 @default.
- W3157498255 cites W2155858732 @default.
- W3157498255 cites W2312881879 @default.
- W3157498255 cites W2321865045 @default.
- W3157498255 cites W2327855492 @default.
- W3157498255 cites W2330362553 @default.
- W3157498255 cites W2333932576 @default.
- W3157498255 cites W2507820041 @default.
- W3157498255 cites W2527241679 @default.
- W3157498255 cites W2613207507 @default.
- W3157498255 cites W2676037305 @default.
- W3157498255 cites W2725148562 @default.
- W3157498255 cites W2758307071 @default.
- W3157498255 cites W2916427242 @default.
- W3157498255 cites W2923120169 @default.
- W3157498255 cites W2999388509 @default.
- W3157498255 cites W3004448761 @default.
- W3157498255 cites W3011010138 @default.
- W3157498255 cites W3021742695 @default.
- W3157498255 cites W3082169537 @default.
- W3157498255 cites W3092564628 @default.
- W3157498255 cites W3092718698 @default.
- W3157498255 cites W4236567401 @default.