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Thermal behavior of kaolinite-urea intercalation complex and molecular dynamics simulation for urea molecule orientation
Alternative TitleJ. Therm. Anal. Calorim.
Liu, Qinfu1; Zhang, Shuai1; Cheng, Hongfei1; Wang, Ding1; Li, Xiaoguang1; Hou, Xinjuan2; Frost, Ray L.3
2014-07-01
Source PublicationJOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
ISSN1388-6150
Volume117Issue:1Pages:189-196
AbstractThe thermal behavior of kaolinite-urea intercalation complex was investigated by thermogravimetry-differential scanning calorimetry (TG-DSC), X-ray diffraction (XRD), and fourier transform infrared spectroscopy (FTIR). In addition, the interaction mode of urea molecules intercalated into the kaolinite gallery was studied by means of molecular dynamics simulation. Three main mass losses were observed at 136 A degrees C, in the range of 210-270 A degrees C, and at 500 A degrees C in the TG-DSC curves, which were, respectively, attributed to (1) melting of the surface-adsorbed urea, (2) removal of the intercalated urea, and (3) dehydroxylation of the deintercalated kaolinite. The three DSC endothermic peaks at 218, 250, and 261 A degrees C were related to the successive removals of intercalated urea with three different distribution structures. Based on the angle between the dipole moment vector of urea and the basal surface of kaolinite, the three urea models could be described as follows: (1) Type A, the dipole moment vector is nearly parallel to the basal surface of kaolinite; (2) Type B, the dipole moment vector points to the silica tetrahedron with the angle between it and the basal surface of kaolinite ranging from 20A degrees to 40A degrees; and (3) Type C, the dipole moment vector is nearly perpendicular to the basal surface of kaolinite. The three distribution structures of urea molecules were validated by the results of the molecular dynamics simulation. Furthermore, the thermal behavior of the kaolinite-urea intercalation complex investigated by TG-DSC was also supported by FTIR and XRD analyses.; The thermal behavior of kaolinite-urea intercalation complex was investigated by thermogravimetry-differential scanning calorimetry (TG-DSC), X-ray diffraction (XRD), and fourier transform infrared spectroscopy (FTIR). In addition, the interaction mode of urea molecules intercalated into the kaolinite gallery was studied by means of molecular dynamics simulation. Three main mass losses were observed at 136 A degrees C, in the range of 210-270 A degrees C, and at 500 A degrees C in the TG-DSC curves, which were, respectively, attributed to (1) melting of the surface-adsorbed urea, (2) removal of the intercalated urea, and (3) dehydroxylation of the deintercalated kaolinite. The three DSC endothermic peaks at 218, 250, and 261 A degrees C were related to the successive removals of intercalated urea with three different distribution structures. Based on the angle between the dipole moment vector of urea and the basal surface of kaolinite, the three urea models could be described as follows: (1) Type A, the dipole moment vector is nearly parallel to the basal surface of kaolinite; (2) Type B, the dipole moment vector points to the silica tetrahedron with the angle between it and the basal surface of kaolinite ranging from 20A degrees to 40A degrees; and (3) Type C, the dipole moment vector is nearly perpendicular to the basal surface of kaolinite. The three distribution structures of urea molecules were validated by the results of the molecular dynamics simulation. Furthermore, the thermal behavior of the kaolinite-urea intercalation complex investigated by TG-DSC was also supported by FTIR and XRD analyses.
KeywordKaolinite Urea Intercalation Thermal Behavior Molecular Dynamics Simulation
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1007/s10973-014-3646-1
URL查看原文
Indexed BySCI
Language英语
WOS KeywordBASAL SURFACES ; ORDERED KAOLINITE ; URANYL ADSORPTION ; POTASSIUM ACETATE ; ORGANIC-COMPOUNDS ; FORCE-FIELD ; NANOCOMPOSITES ; HYDRAZINE ; DECOMPOSITION ; SPECTROSCOPY
WOS Research AreaChemistry
WOS SubjectChemistry, Analytical ; Chemistry, Physical
WOS IDWOS:000338120100020
Citation statistics
Cited Times:15[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/10940
Collection研究所(批量导入)
Affiliation1.China Univ Min & Technol, Sch Geosci & Surveying Engn, Beijing 100083, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Beijing 100080, Peoples R China
3.Queensland Univ Technol, Sch Chem Phys & Mech Engn, Fac Sci & Engn, Brisbane, Qld 4001, Australia
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GB/T 7714
Liu, Qinfu,Zhang, Shuai,Cheng, Hongfei,et al. Thermal behavior of kaolinite-urea intercalation complex and molecular dynamics simulation for urea molecule orientation[J]. JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY,2014,117(1):189-196.
APA Liu, Qinfu.,Zhang, Shuai.,Cheng, Hongfei.,Wang, Ding.,Li, Xiaoguang.,...&Frost, Ray L..(2014).Thermal behavior of kaolinite-urea intercalation complex and molecular dynamics simulation for urea molecule orientation.JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY,117(1),189-196.
MLA Liu, Qinfu,et al."Thermal behavior of kaolinite-urea intercalation complex and molecular dynamics simulation for urea molecule orientation".JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY 117.1(2014):189-196.
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