Water to cyclohexane transfer free energy calculations for a carbon nanotube
We calculate the difference in the solvation free energy of a carbon nanotube in water and cyclohexane and introduce two methods to perform these calculations. One is to use thermodynamic integration and gradually decouple the interactions of the nanotube with these solvents. The other is to build a...
محفوظ في:
| المؤلف الرئيسي: | |
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| التنسيق: | Artigo |
| اللغة: | Inglês |
| منشور في: |
Elsevier
2022-10-01
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| سلاسل: | Carbon Trends |
| الموضوعات: | |
| الوصول للمادة أونلاين: | http://www.sciencedirect.com/science/article/pii/S2667056922000712 |
| الوسوم: |
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