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Concentration-dependent structure of mixed NH4Cl and (NH4)(2)SO4 aqueous solutions from the X-ray diffraction, Raman spectroscopy and molecular dynamics simulations
Wang, JH; Lin, H; Li, F; Li, SY; An, SS; Yuan, JS
2019
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume1185Issue:-Pages:469—477
Subtype期刊论文
AbstractInfluences of concentration on micro structures of mixed NH4Cl and (NH4)(2)SO4 aqueous solutions are investigated by Raman spectroscopy, X-ray diffraction spectroscopy and molecular dynamics simulations. We deduce the reduced pair distribution function G(r) from X-ray diffraction diagrams, obtain the radial distribution function (RDF) from the molecular dynamics simulations and get the excess Raman spectroscopy from Raman spectroscopy. The results above illustrate that the formation of interaction between NH4 thorn and SO42- causes a characteristic peak in the X-ray diffraction spectroscopy, which can be used to prove the existence of both NH4+ and SO42- in solutions. Besides, as the mixed concentrations change, two structural turning points appear. One turning point is mixed concentrations of 23% NH4Cl and 10% (NH4)(2)SO4, while the other one is mixed concentrations of 11% NH4Cl and 30% (NH4)(2)SO4. At these points, the old network structure and original ion contact pairs are damaged, while the new ion pairs are generated, due to the addition of mixed NH4Cl and (NH4)(2)SO4 in aqueous solutions. Furthermore, these conclusions of experimental and simulated test are completely consistent and mutually supportive. (C) 2019 Published by Elsevier B.V.
KeywordAB-INITIO WATER-STRUCTURE HYDRATION AMMONIUM HYDROGEN ION SCATTERING K+ TEMPERATURE SOLVATION
DOI10.1016/j.molstruc.2019.01.082
Indexed BySCI
Language英语
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/31519
Collection中科院上海应用物理研究所2011-2020年
Affiliation1.Hebei Univ Technol, Sch Chem Engn & Technol, Tianjin 300130, Peoples R China;
2.Minist Educ, Engn Res Ctr Seawater Utilizat Technol, Tianjin 300130, Peoples R China;
3.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China;
4.Quanzhou Normal Univ, Coll Chem Engn, Fujian 362000, Quanzhou, Peoples R China
Recommended Citation
GB/T 7714
Wang, JH,Lin, H,Li, F,et al. Concentration-dependent structure of mixed NH4Cl and (NH4)(2)SO4 aqueous solutions from the X-ray diffraction, Raman spectroscopy and molecular dynamics simulations[J]. JOURNAL OF MOLECULAR STRUCTURE,2019,1185(-):469—477.
APA Wang, JH,Lin, H,Li, F,Li, SY,An, SS,&Yuan, JS.(2019).Concentration-dependent structure of mixed NH4Cl and (NH4)(2)SO4 aqueous solutions from the X-ray diffraction, Raman spectroscopy and molecular dynamics simulations.JOURNAL OF MOLECULAR STRUCTURE,1185(-),469—477.
MLA Wang, JH,et al."Concentration-dependent structure of mixed NH4Cl and (NH4)(2)SO4 aqueous solutions from the X-ray diffraction, Raman spectroscopy and molecular dynamics simulations".JOURNAL OF MOLECULAR STRUCTURE 1185.-(2019):469—477.
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