التفاصيل البيبلوغرافية
| العنوان: |
A molecular dynamics study of the ionic liquid, choline acetate. |
| المؤلفون: |
Willcox JA; Department of Chemistry, Carnegie Mellon University, 4400 Fifth Ave, Pittsburgh, PA 15213, USA. hjkim@cmu.edu., Kim H; Department of Chemistry, Carnegie Mellon University, 4400 Fifth Ave, Pittsburgh, PA 15213, USA. hjkim@cmu.edu., Kim HJ; Department of Chemistry, Carnegie Mellon University, 4400 Fifth Ave, Pittsburgh, PA 15213, USA. hjkim@cmu.edu and School of Computational Sciences, Korea Institute for Advanced Study, Seoul 02455, Korea. |
| المصدر: |
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2016 Jun 01; Vol. 18 (22), pp. 14850-8. |
| نوع المنشور: |
Journal Article; Research Support, Non-U.S. Gov't |
| اللغة: |
English |
| بيانات الدورية: |
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: PubMed not MEDLINE |
| أسماء مطبوعة: |
Original Publication: Cambridge [England] : Royal Society of Chemistry, c1999- |
| مستخلص: |
Structural and dynamic properties of the ionic liquid (IL) choline acetate are studied using molecular dynamics (MD) simulations. The hydroxyl group of choline shows significant hydrogen-bonding interactions with the oxygen atoms of acetate. Nearly all choline cations are found to form a hydrogen bond with acetate anions at 400 K, while about 67% of cations participate in hydrogen-bonding interactions at 600 K. At 400 K, subdiffusive and prominent non-Gaussian behavior persist for t > 10 ns. At 600 K, the usual diffusion regime is obtained after a few hundred ps of subdiffusive behavior. Analysis of reorientational motions of acetate ions, particularly those of their short axes, indicates a high degree of dynamic heterogeneity, in agreement with previous work on different IL systems. |
| التعليقات: |
Erratum in: Phys Chem Chem Phys. 2017 May 10;19(18):11709. (PMID: 28418045) |
| تواريخ الأحداث: |
Date Created: 20160519 Date Completed: 20171228 Latest Revision: 20171228 |
| رمز التحديث: |
20240628 |
| DOI: |
10.1039/c6cp01031h |
| PMID: |
27188287 |
| قاعدة البيانات: |
MEDLINE |
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