Simulation Calculation for Adsorption Mechanism of Tris (chloroisopropyl) Phosphate on Surface of Montmorillonite

doi:10.11901/1005.3093.2020.075

Chinese Journal of Materials Research

2020, Vol. 34

Issue (11): 853-860 DOI: 10.11901/1005.3093.2020.075

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Simulation Calculation for Adsorption Mechanism of Tris (chloroisopropyl) Phosphate on Surface of Montmorillonite

LIU Shanshan¹, LAN Yanhua³, YANG Rongjie²(

), ZHOU Zhiming¹

^1.School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, China
^2.School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China
^3.School of Environmental and Safety Engineering, North University of China, Taiyuan 030051, China

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LIU Shanshan, LAN Yanhua, YANG Rongjie, ZHOU Zhiming. Simulation Calculation for Adsorption Mechanism of Tris (chloroisopropyl) Phosphate on Surface of Montmorillonite. Chinese Journal of Materials Research, 2020, 34(11): 853-860.

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Abstract

To explore the gelation mechanism of tris (chloroisopropyl) phosphate (TCPP) and sodium montmorillonite (NaMMT), the molecular models of TCPP and NaMMT at the micro level were established based on the density functional theory method, The adsorption parameters of TCPP on 001 lattice plane and interplanar of NaMMT in anhydrous and hydrous conditions were calculated. The results show that TCPP can stably adsorb on the 001 lattice plane and interplanar of NaMMT through physical force. And sodium ions are beneficial to the adsorption of TCPP on NaMMT surface. In the presence of water molecules TCPP and water molecule on the surface of NaMMT exhibit synergistic adsorption, and water molecules serve as "bridges" to connect TCPP and NaMMT surfaces, enhancing interaction between them. Experimental research also shows that water can significantly accelerate the gelation rate of TCPP and NaMMT. NaMMT and TCPP swell spontaneously through strong interaction to form a physical cross-linked structure, and then the network can absorb a large amount of TCPP liquid, and water molecules enhance the interaction of the system, making the cross-linked network easier to form, which accelerate the gelation process.

Key words: inorganic non-metallic materials tris (chloroisopropyl) phosphate montmorillonite adsorption simulation

Received: 11 March 2020

ZTFLH:

O641

Fund: National International Science and Technology Cooperation Project(2014DFA52900)

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	Shanshan LIU
	Yanhua LAN
	Rongjie YANG
	Zhiming ZHOU

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https://www.cjmr.org/EN/10.11901/1005.3093.2020.075 OR https://www.cjmr.org/EN/Y2020/V34/I11/853

Fig.1 Ball and stick model of NaMMT

Fig.2 Molecular structure (a) and simulated structure (b) of TCPP

Fig.3 Na-001 surface (a) and None-001 surface (b) of NaMMT

Fig.4 Optimal adsorption configurations of TCPP adsorption on Na-001 (a), None-001 surfaces (b) and Interlayer (c)

Table 1 Adsorption energy of adsorbents on the surface and crystal layers of Na-001 and None-001

Table 2 Bond conditions and bond length in different systems

Fig.5 State density of Na and Cl atoms

Fig.6 State density of Cl and O atoms

Fig.7 State density of H and O atoms

Fig.8 Effect of water on gelation of TCPP and NaMMT (A) TCPP and undried NaMMT (B) TCPP and dry NaMMT

Fig.9 Optimal configurations of a H₂O molecule adsorbed on Na-001 (a), None-001 (b) and Interlayer (c)

Fig.10 Optimal configurations of H₂O/TCPP adsorbed on three different surfaces

Table 3 Bond length in NaMMT-TCPP-H₂O system

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