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A theoretical investigation on the structures of (NH3)center dot(H2SO4)center dot(H2O)(0-14) clusters
Xu, Zhen-Zhen; Fan, Hong-Jun
Corresponding AuthorFan, Hong-Jun(fanhj@dicp.ac.cn)
Keywordbinding enthalpy conformational search hydrogen bond proton transfer ternary cluster
Source PublicationINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2019-04-05
ISSN0020-7608
DOI10.1002/qua.25850
Volume119Issue:7Pages:21
Funding ProjectNational Natural Science Foundation of China[21873096] ; National Natural Science Foundation of China[21673224] ; Strategic pilot science and technology project of the Chinese Academy of Sciences[XDB17010200] ; National Key Research and Development Program of China[2016YFB0600301]
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; National Key Research and Development Program of China ; National Key Research and Development Program of China
WOS SubjectChemistry, Physical ; Mathematics, Interdisciplinary Applications ; Quantum Science & Technology ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Mathematics ; Physics
WOS KeywordLIGHT-SCATTERING PROPERTIES ; DENSITY-FUNCTIONAL THEORY ; HYDRATED SULFURIC-ACID ; MOLECULAR CLUSTERS ; PARTICLE FORMATION ; FREE-ENERGIES ; AB-INITIO ; WATER ; NUCLEATION ; AMMONIA
AbstractTernary clusters (NH3)center dot(H2SO4)center dot(H2O)(n) have been widely studied. However, the structures and binding energies of relatively larger cluster (n > 6) remain unclear, which hinders the study of other interesting properties. Ternary clusters of (NH3)center dot(H2SO4)center dot(H2O)(n), n = 0-14, were investigated using MD simulations and quantum chemical calculations. For n = 1, a proton was transferred from H2SO4 to NH3. For n = 10, both protons of H2SO4 were transferred to NH3 and H2O, respectively. The NH4+ and HSO4- formed a contact ion-pair [NH4+-HSO4-] for n = 1-6 and a solvent separated ion-pair [NH4+-H2O-HSO4-] for n = 7-9. Therefore, we observed two obvious transitions from neutral to single protonation (from H2SO4 to NH3) to double protonation (from H2SO4 to NH3 and H2O) with increasing n. In general, the structures with single protonation and solvated ion-pair were higher in entropy than those with double protonation and contact ion-pair of single protonation and were thus preferred at higher temperature. As a result, the inversion between single and double protonated clusters was postponed until n = 12 according to the average binding Gibbs free energy at the normal condition. These results can serve as a good start point for studies of the other properties of these clusters and as a model for the solvation of the [H2SO4-NH3] complex in bulk water.
Language英语
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; National Key Research and Development Program of China ; National Key Research and Development Program of China
WOS IDWOS:000458671700002
PublisherWILEY
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166015
Collection中国科学院大连化学物理研究所
Corresponding AuthorFan, Hong-Jun
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116000, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Xu, Zhen-Zhen,Fan, Hong-Jun. A theoretical investigation on the structures of (NH3)center dot(H2SO4)center dot(H2O)(0-14) clusters[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2019,119(7):21.
APA Xu, Zhen-Zhen,&Fan, Hong-Jun.(2019).A theoretical investigation on the structures of (NH3)center dot(H2SO4)center dot(H2O)(0-14) clusters.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,119(7),21.
MLA Xu, Zhen-Zhen,et al."A theoretical investigation on the structures of (NH3)center dot(H2SO4)center dot(H2O)(0-14) clusters".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 119.7(2019):21.
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