Novel method to estimate solubility of small molecules in cis-polyisoprene by molecular dynamics simulations (Record no. 42828)
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| fixed length control field | 01998nam a2200193Ia 4500 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | MX-MdCICY |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20250625124722.0 |
| 040 ## - CATALOGING SOURCE | |
| Transcribing agency | CICY |
| 090 ## - LOCALLY ASSIGNED LC-TYPE CALL NUMBER (OCLC); LOCAL CALL NUMBER (RLIN) | |
| Classification number (OCLC) (R) ; Classification number, CALL (RLIN) (NR) | B-8524 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 250602s9999 xx |||||s2 |||| ||und|d |
| 245 10 - TITLE STATEMENT | |
| Title | Novel method to estimate solubility of small molecules in cis-polyisoprene by molecular dynamics simulations |
| 490 0# - SERIES STATEMENT | |
| Volume/sequential designation | Journal of Chemical Physics, 115, p.6258, 2001 |
| 520 3# - SUMMARY, ETC. | |
| Summary, etc. | A novel method to predict gas solubility in cis-1,4-polyisoprene is developed using molecular dynamics ~MD! simulations under constant particle number, constant pressure and constant temperature ~NPT! conditions. Analogous to the experimental sorption technique, the binary-phase model constructed of gas/polymer was prepared. In order to maintain external pressure of the whole system during long NPT-MD runs, the vapor phase was filled with virtual liquid which has no interaction with the gas molecules and has only a repulsive interaction with the polymer. After attaining equilibration of the system, the solubiliy of oxygen and carbon dioxide in the polymer phase were estimated in the temperature range from 273 K to 373 K by counting the number of gas molecules inside the polymer phase. The average solubility linearly increased with the increase in the external pressure, indicating that Henry's Law was satisfied. The solubility coefficient obtained from the present method showed good agreement with the experimental data. Concentration profiles of gas molecule showed that it was significantly higher near the interface than both in the gas phase and inside the polymer phase. The distinction between ''adsorbed'' and ''absorbed'' gas molecules and also their effect on the solubility was discussed. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Kikuchi, H. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Kuwajima, S. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Fukuda, M. |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | <a href="https://drive.google.com/file/d/1TUH_sKc4ySXz3X6ApKdGwFZ_ibFBvymP/view?usp=drivesdk">https://drive.google.com/file/d/1TUH_sKc4ySXz3X6ApKdGwFZ_ibFBvymP/view?usp=drivesdk</a> |
| Public note | Para ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Source of classification or shelving scheme | Clasificación local |
| Koha item type | Documentos solicitados |
| Lost status | Source of classification or shelving scheme | Damaged status | Not for loan | Collection | Home library | Current library | Shelving location | Date acquired | Total checkouts | Full call number | Date last seen | Price effective from | Koha item type |
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| Clasificación local | Ref1 | CICY | CICY | Documento préstamo interbibliotecario | 25.06.2025 | B-8524 | 25.06.2025 | 25.06.2025 | Documentos solicitados |