| Item type |
文献 / Documents(1) |
| 公開日 |
2024-10-24 |
| アクセス権 |
|
|
アクセス権 |
open access |
|
アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 資源タイプ |
|
|
資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
|
資源タイプ |
journal article |
| 出版社版DOI |
|
|
|
識別子タイプ |
DOI |
|
|
関連識別子 |
https://doi.org/10.1038/s42004-024-01116-3 |
|
|
言語 |
ja |
|
|
関連名称 |
10.1038/s42004-024-01116-3 |
| 出版タイプ |
|
|
出版タイプ |
VoR |
|
出版タイプResource |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
| タイトル |
|
|
タイトル |
Estimating the phase diagrams of deep eutectic solvents within an extensive chemical space |
|
言語 |
en |
| 著者 |
Fajar, Adroit T. N.
花田, 隆文
Hartono, Aditya D.
Goto, Masahiro
|
| 抄録 |
|
|
内容記述タイプ |
Abstract |
|
内容記述 |
Assessing the formation of a deep eutectic solvent (DES) necessitates a solid-liquid equilibrium phase diagram. Yet, many studies focusing on DES applications do not include this diagram because of challenges in measurement, leading to misidentified eutectic points. The present study provides a practical approach for estimating the phase diagram of any binary mixture from the structural information, utilizing machine learning and quantum chemical techniques. The selected machine learning model provides reasonably high accuracy in predicting melting point (R2 = 0.84; RMSE = 40.53 K) and fusion enthalpy (R2 = 0.84; RMSE = 4.96 kJ mol−1) of pure compounds upon evaluation by test data. By pinpointing the eutectic point coordinates within an extensive chemical space, we highlighted the impact of the mole fractions and melting properties on the eutectic temperatures. Molecular dynamics simulations of selected mixtures at the eutectic points emphasized the pivotal role of hydrogen bonds in dictating mixture behavior. |
|
言語 |
en |
| 書誌情報 |
en : Communications Chemistry
巻 7,
p. 27,
発行日 2024-02-12
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| 収録物ID |
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|
収録物識別子タイプ |
EISSN |
|
収録物識別子 |
23993669 |
| 出版者 |
|
|
出版者 |
Springer Nature |
|
言語 |
en |
| 権利情報 |
|
|
言語 |
en |
|
権利情報 |
This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. |
| EID |
|
|
識別子 |
405294 |
|
識別子タイプ |
URI |
| 言語 |
|
|
言語 |
eng |
commschem_7_27.pdf (3.1 MB)
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