Vapor-liquid equilibria and cohesive r-4 interactions
The role of cohesive r-4 interactions on the existence of a vapor phase and the formation of vapor-liquid equilibria is investigated by performing molecular simulations for the n-4 potential. The cohesive r-4 interactions delay the emergence of a vapor phase until very high temperatures. The critical temperature is up to 5 times higher than normal fluids, as represented by the Lennard-Jones potential. The greatest overall influence on vapor-liquid equilibria is observed for the 5-4 potential, which is the lowest repulsive limit of the potential. Increasing n initially mitigates the influence of r-4 interactions, but the moderating influence declines for n > 12. A relationship is reported between the critical temperature and the Boyle temperature, which allows the critical temperature to be determined for a given n value. The n-4 potential could provide valuable insight into the behavior of non-conventional materials with both very low vapor pressures at elevated temperatures and highly dipolar interactions.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2020 |
|---|---|
| Erschienen: |
2020 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:153 |
|---|---|
| Enthalten in: |
The Journal of chemical physics - 153(2020), 20 vom: 28. Nov., Seite 204504 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Sadus, Richard J [VerfasserIn] |
|---|
| Links: |
|---|
| Themen: |
|---|
| Anmerkungen: |
Date Revised 02.12.2020 published: Print Citation Status PubMed-not-MEDLINE |
|---|
| doi: |
10.1063/5.0029552 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM318277883 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM318277883 | ||
| 003 | DE-627 | ||
| 005 | 20231225165021.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231225s2020 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1063/5.0029552 |2 doi | |
| 028 | 5 | 2 | |a pubmed24n1060.xml |
| 035 | |a (DE-627)NLM318277883 | ||
| 035 | |a (NLM)33261484 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Sadus, Richard J |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Vapor-liquid equilibria and cohesive r-4 interactions |
| 264 | 1 | |c 2020 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ƒaComputermedien |b c |2 rdamedia | ||
| 338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Date Revised 02.12.2020 | ||
| 500 | |a published: Print | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a The role of cohesive r-4 interactions on the existence of a vapor phase and the formation of vapor-liquid equilibria is investigated by performing molecular simulations for the n-4 potential. The cohesive r-4 interactions delay the emergence of a vapor phase until very high temperatures. The critical temperature is up to 5 times higher than normal fluids, as represented by the Lennard-Jones potential. The greatest overall influence on vapor-liquid equilibria is observed for the 5-4 potential, which is the lowest repulsive limit of the potential. Increasing n initially mitigates the influence of r-4 interactions, but the moderating influence declines for n > 12. A relationship is reported between the critical temperature and the Boyle temperature, which allows the critical temperature to be determined for a given n value. The n-4 potential could provide valuable insight into the behavior of non-conventional materials with both very low vapor pressures at elevated temperatures and highly dipolar interactions | ||
| 650 | 4 | |a Journal Article | |
| 773 | 0 | 8 | |i Enthalten in |t The Journal of chemical physics |d 1963 |g 153(2020), 20 vom: 28. Nov., Seite 204504 |w (DE-627)NLM042699096 |x 1089-7690 |7 nnns |
| 773 | 1 | 8 | |g volume:153 |g year:2020 |g number:20 |g day:28 |g month:11 |g pages:204504 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1063/5.0029552 |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 153 |j 2020 |e 20 |b 28 |c 11 |h 204504 | ||