کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5411260 | 1506574 | 2014 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural investigation of liquid acetic acid by neutron scattering, DFT calculations and molecular dynamics simulations. Complementarity to x-ray scattering results
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Structural investigation of liquid acetic acid by neutron scattering, DFT calculations and molecular dynamics simulations. Complementarity to x-ray scattering results Structural investigation of liquid acetic acid by neutron scattering, DFT calculations and molecular dynamics simulations. Complementarity to x-ray scattering results](/preview/png/5411260.png)
چکیده انگلیسی
Neutron scattering experiments have been performed on fully deuterated liquid acetic acid (AA) at room temperature and atmospheric pressure. The scattering data are analyzed to yield the structure factor SM(Q), the molecular form factor F1(Q) and the pair correlation function g(r). To describe the intermolecular arrangement of the liquid, we have considered two dimers and two trimers, involving the isomer cis, already described in our x-ray scattering study. Neutron scattering data show that the local order of the liquid is well described by linear and ring cis trimers. Complementarity with recent x-ray results is then highlighted. Using four force fields, MD simulations show that x-ray and neutron scattering data are better reproduced by both OPLS-AA1 and OPLS-AA2 potentials.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 196, August 2014, Pages 69-76
Journal: Journal of Molecular Liquids - Volume 196, August 2014, Pages 69-76
نویسندگان
Sonia Fathi, Salah Bouazizi, Sahbi Trabelsi, Miguel Angel Gonzalez, Mohamed Bahri, Salah Nasr, Marie-Claire Bellissent-Funel,