Molecular Simulation Study on Influence and Screening of Micro-porous Materials for Phosgene Adsorption and Diffusion†

doi:10.7503/cjcu20180575

Abstract

Abstract:

The adsorption and diffusion of phosgene(COCl₂) were calculated using molecular simulation in micro-porous materials. The influence of geometry of materials was still analyzed. The results show that the adsorption isotherms mainly are type Ⅰ and type Ⅴ in the researches. At low pressure the good performance of adsorption is covalent organic framework(COF) series and metal-organic framework(MOF) containing open-metal sites. Through the comparison of adsorption in different pressures, the adsorption capacity was determined by void fraction(VF) of materials with pressure increasing before reaching saturated adsorption. The strong adsorption site could obstruct the diffusivity of phosgene in micro-porous materials from molecular dynamic simulation. The diffusivity of phosgene is affected by competition between molecular synergy effects and steric effects through the analysis of radial distribution function(RDF) and molecular trajectory. It was found that COF-102, COF-300, ZnMOF-74, Zn-DOBDC and PCN-60 are good candidates for phosgene adsorption, which would be implemented in environment governance for capture of phosgene.

Key words: Phosgene, Micro-porous material, Molecular simulation, Adsorption ability, Coefficient of diffusion

CLC Number:

O647
O552

TrendMD:

CHEN Xiaofeng,NING Hejia,YANG Li,PENG Changjun,SUN Wei. Molecular Simulation Study on Influence and Screening of Micro-porous Materials for Phosgene Adsorption and Diffusion^†[J]. Chem. J. Chinese Universities, 2019, 40(2): 317.

Figures/Tables 6

Fig.1 Adsorption isotherms COCl2 of in COFs and MOFs at 298 K(solid line), 320 K(dash line) and 350 K(dash point line)

Fig.2 Diffusion of COCl2 in COFs and MOFs with concentration changes

Fig.3 Atom distance as a function of time for COCl2 in IRMOF-16(A, B) and RDF curve(C)(A) Low concentration; (B) high concentration.

Fig.4 Atom distance as a function of time for COCl2 in COF-103(A, B) and RDF curve(C)(A) Low concentration; (B) high concentration.

Fig.5 Adsorption density diagrams(A—C) and snapshot of MD simulation(D—F) for COCl2 in IRMOF-16(A)—(C) From high density to low density; (D)—(F) from low concentration to high concentration.

Fig.6 Adsorption density diagrams(A—C) and snapshot of MD simulation(D—F) for COCl2 in COF-103(A)—(C) From high density to low density; (D)—(F) from low concentration to high concentration.

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