The molecular structure of kaolinite–potassium acetate intercalation complexes: A combined experimental and molecular dynamic simulation study
Source abstract
Abstract
Abstract The kaolinite (Kaol) intercalated with potassium acetate (Ac) was prepared and characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and thermogravimetry. Molecular dynamic simulation was performed to investigate the structure of Kaol–Ac intercalation complex and the hydrogen bonds between Kaol and intercalated Ac and water using INTERFACE forcefield. The acetate anions and water arranged in a bilayer structure in the interlayer space of Kaol. The potassium cations distributed in the interlayer space and strongly coordinated with acetate anions as well as water rather than keyed into the ditrigonal holes of tetrahedral surface of Kaol. Strong hydrogen bonds formed between the hydrogen atoms of hydroxyl on the octahedral surface and oxygen atoms of both acetate anions and water. The acetate anions and water also weakly bonded hydrogen to the silica tetrahedral surface through their hydrogen atoms with the oxygen atoms of silica tetrahedral surface.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Clay minerals and soil interactions · Soil and Unsaturated Flow · Iron oxide chemistry and applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (52)
Show source-provided references
1. Molecular simulations to estimate thermodynamics for adsorption of polar organic solutes to montmorillonite10.1111/j.1365-2389.2007.00939.x ↗
2. Molecular dynamics with coupling to an external bath10.1063/1.448118 ↗
3. Infrared and infrared emission spectroscopic study of typical Chinese kaolinite and halloysite10.1016/j.saa.2010.08.039 ↗
4. Influencing factors on kaolinite–potassium acetate intercalation complexes10.1016/j.clay.2010.09.011 ↗
5. Thermal analysis and infrared emission spectroscopic study of halloysite–potassium acetate intercalation compound10.1016/j.tca.2010.08.003 ↗
6. Thermal behavior and decomposition of kaolinite–potassium acetate intercalation composite10.1016/j.tca.2010.02.014 ↗
7. Delamination of kaolinite–potassium acetate intercalates by ball-milling10.1016/j.jcis.2010.05.006 ↗
8. A spectroscopic comparison of selected Chinese kaolinite, coal bearing kaolinite and halloysite—a mid-infrared and near-infrared study10.1016/j.saa.2010.08.018 ↗
9. Infrared spectroscopic study of halloysite–potassium acetate intercalation complex10.1016/j.molstruc.2011.01.008 ↗
10. Thermal analysis and Infrared emission spectroscopic study of kaolinite–potassium acetate intercalate complex10.1007/s10973-010-0917-3 ↗
11. Mechanism of dehydroxylation temperature decrease and high temperature phase transition of coal-bearing strata kaolinite intercalated by potassium acetate10.1016/j.jcis.2012.02.065 ↗
12. The thermal behavior of kaolinite intercalation complexes—a review10.1016/j.tca.2012.04.005 ↗
13. Molecular simulation of carbon dioxide capture by montmorillonite using an accurate and flexible force field10.1021/jp3007574 ↗
14. Effect of structural stress on the intercalation rate of kaolinite10.1006/jcis.2001.8208 ↗
15. Factors influencing the intercalation degree (‘reactivity’) of kaolin minerals with potassium acetate, formamide, dimethylsulphoxide and hydrazine10.1180/0009855043920130 ↗
16. The effect of ultrasound on the particle size and structural disorder of a well-ordered kaolinite10.1016/j.jcis.2003.12.003 ↗
17. Combination bands in the infrared spectroscopy of kaolins; a DRIFT spectroscopic study10.1346/CCMN.1998.0460411 ↗
18. Molecular structure of dimethyl sulfoxide intercalated kaolinites10.1021/jp982035f ↗
19. Role of water in the intercalation of kaolinite with hydrazine10.1006/jcis.1998.5780 ↗
20. New techniques for studying the intercalcation of kaolinites from Georgia with formamide10.1346/CCMN.1999.0470305 ↗
21. Deintercalation of hydrazine-intercalated kaolinite in dry and moist air10.1006/jcis.2001.8011 ↗
22. A DRIFT spectroscopic study of potassium acetate intercalated mechanochemically activated kaolinite10.1016/S1386-1425(02)00317-7 ↗
23. Cleavage energy of alkylammonium-modified montmorillonite and relation to exfoliation in nanocomposites: influence of cation density, head group structure, and chain length10.1021/cm902784r ↗
24. Gardolinski · 2005
25. Grafted organic derivatives of kaolinite: I. Synthesis, chemical and rheological characterization10.1180/0009855054040190 ↗
26. Grafted organic derivatives of kaolinite: II. Intercalation of primary n-alkylamines and delamination10.1180/0009855054040191 ↗
27. Layered polymer-kaolinite nanocomposites10.1023/A:1004820003253 ↗
28. Intercalation of benzamide into kaolinite10.1006/jcis.1999.6581 ↗
29. Atomic charges for classical simulations of polar systems10.1021/jp048142t ↗
30. Surface structure of organoclays10.1002/anie.200352747 ↗
31. Structure and phase transitions of alkyl chains on mica10.1021/ja021248m ↗
32. Force field for mica-type silicates and dynamics of octadecylammonium chains grafted to montmorillonite10.1021/cm0509328 ↗
33. Self-assembly of alkylammonium chains on montmorillonite: effect of chain length, head group structure, and cation exchange capacity10.1021/cm062019s ↗
34. Interaction energy and surface reconstruction between sheets of layered silicates10.1063/1.2202330 ↗
35. Thermodynamically consistent force fields for the assembly of inorganic, organic, and biological nanostructures: the INTERFACE force field10.1021/la3038846 ↗
36. Periodic ab initio Hartree–Fock calculations of the low-symmetry mineral kaolinite10.1021/j100190a047 ↗
37. Vibrational spectroscopy of intercalated kaolinites. Part I10.1080/05704920903435862 ↗
38. Intercalation study of clay minerals by Fourier transform infrared spectrometry10.1016/0924-2031(93)87055-X ↗
39. FTIR spectroscopic study of intercalated kaolinite10.1016/S0022-2860(96)09488-4 ↗
40. Thermal behaviour of kaolinite intercalated with formamide, dimethyl sulphoxide and hydrazine10.1023/A:1010139113778 ↗
41. Detection of four different OH-groups in ground kaolinite with controlled-rate thermal analysis10.1023/A:1019981505712 ↗
42. A unified formulation of the constant temperature molecular dynamics methods10.1063/1.447334 ↗
43. The structure and dynamics of 2-dimensional fluids in swelling clays10.1016/j.chemgeo.2006.02.023 ↗
44. Molecular dynamics modeling of clay minerals. 1. Gibbsite, kaolinite, pyrophyllite, and beidellite10.1021/jp961577z ↗
45. Molecular dynamics simulations of sorption of organic compounds at the clay mineral/aqueous solution interface10.1002/(SICI)1096-987X(19980130)19:2<144::AID-JCC7>3.0.CO;2-U ↗
46. Lattice expansion of kaolin minerals by treatment with potassium acetate
47. Verification of the triclinic crystal structure of kaolinite10.1346/CCMN.1988.0360303 ↗
48. Molecular dynamics simulation of organic–inorganic nanocomposites: layering behavior and interlayer structure of organoclays10.1021/cm0342952 ↗
49. Molecular dynamics simulation of the structural and dynamic properties of dioctadecyldimethyl ammoniums in organoclays10.1021/jp037245t ↗
50. Intercalation of acrylic acid and sodium acrylate into kaolinite and their in situ polymerization10.1016/j.jpcs.2006.09.020 ↗
51. Molecular dynamics simulation of secondary sorption behavior of montmorillonite modified by single chain quaternary ammonium cations10.1021/es202115v ↗
52. Molecular dynamics simulation of TCDD adsorption on organo-montmorillonite10.1016/j.jcis.2012.03.034 ↗