TY - JOUR
T1 - Do internal and external surfaces of metal-organic frameworks have the same hydrophobicity? insights from molecular simulations
AU - Von Wedelstedt, Alexander
AU - Chen, Haoyuan
AU - Kalies, Grit
AU - Snurr, Randall Q.
N1 - Funding Information:
A.v.W. and G.K. acknowledge the financial support from the European Union through the European Social Fund and the State of Saxony [100343085] and the Deutsche Forschungsgemeinschaft [KA 1560/8-1]. H.C. and R.Q.S. gratefully acknowledge the Defense Threat Reduction Agency for financial support (grant HDTRA1-18-1-0003). The authors would also like to thank Guillaume Maurin for providing the reference atomic charges in Table S8 of the Supporting Information . This research was supported in part through the computational resources and staff contributions provided for the Center for Information Services and High Performance Computing (ZIH) at TU Dresden and for the Quest high performance computing facility at Northwestern University which is jointly supported by the Office of the Provost, the Office for Research, and Northwestern University Information Technology.
Publisher Copyright:
©
PY - 2020/11/3
Y1 - 2020/11/3
N2 - Reliable information on the hydrophobicity of porous materials is important in the design of many catalytic and separation processes. In general, hydrophobicity is assessed by measuring the contact angle of water (external surface) or the adsorption isotherm of water (internal surface). However, it is not clear how these different assessments are related. In this paper, molecular dynamics simulations of microscopic water droplets on the external surfaces of metal-organic frameworks are used to investigate the influence of the surface nature and hydrophobicity on the contact angle. The metal-organic frameworks MOF-5 and CAU-10 were modeled with external surfaces of different hydrophobicities, while the internal surface was maintained. It was observed that microscopic droplets orientate their spreading to the nature of the external surfaces. Comparing the simulated contact angles and adsorption isotherms confirms the necessity to distinguish between internal and external hydrophobicity.
AB - Reliable information on the hydrophobicity of porous materials is important in the design of many catalytic and separation processes. In general, hydrophobicity is assessed by measuring the contact angle of water (external surface) or the adsorption isotherm of water (internal surface). However, it is not clear how these different assessments are related. In this paper, molecular dynamics simulations of microscopic water droplets on the external surfaces of metal-organic frameworks are used to investigate the influence of the surface nature and hydrophobicity on the contact angle. The metal-organic frameworks MOF-5 and CAU-10 were modeled with external surfaces of different hydrophobicities, while the internal surface was maintained. It was observed that microscopic droplets orientate their spreading to the nature of the external surfaces. Comparing the simulated contact angles and adsorption isotherms confirms the necessity to distinguish between internal and external hydrophobicity.
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U2 - 10.1021/acs.langmuir.0c02527
DO - 10.1021/acs.langmuir.0c02527
M3 - Article
C2 - 33086785
AN - SCOPUS:85095461485
SN - 0743-7463
VL - 36
SP - 13070
EP - 13078
JO - Langmuir
JF - Langmuir
IS - 43
ER -