Energy dispersive X-ray diffraction and molecular dynamics meet: The structure of liquid pyrrole |
| |
| Institution: | 1. C4T S. C. a r. L., Università di Roma, ‘Tor Vergata’, V. d. ricerca scientifica, I-00133 Roma, Italy;2. Dipartimento di Chimica, Ingegneria Chimica e Materiali, Università dell’Aquila, Loc. Coppito, I-67100 L’Aquila, Italy;3. Dipartimento di Chimica, Università di Roma, ‘La Sapienza’, P. le Aldo Moro 5, I-00185 Roma, Italy;1. Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering & Technology, Tianjin University, Tianjin 300072, China;2. Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin University, Tianjin 300072, China;1. Schoool of Physics and Electronics, North China University of Water Resources and Electric Power, Zhengzhou 450046, PR China;2. School of Physics, Henan Normal University, Xinxiang 453007, PR China;1. Quantum Chemistry Group, Centre for Functional Materials, Laboratory of Physical Chemistry, Faculty of Science and Engineering, Åbo Akademi University, Porthansgatan 3–5, 20500 Åbo (Turku), Finland;2. Laboratory of Organic Chemistry, Åbo Akademi University, Biskopsgatan 8, 20500 Åbo (Turku), Finland |
| |
| Abstract: | In this work, a coupled experimental–theoretical protocol for the study of molecular liquids is reported. Energy dispersive X-ray diffraction results are successfully interpreted with molecular dynamics. Several models, differing for geometry and force field are presented; their behavior in reproducing experimental data is discussed. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
