Microscopic Model of the Metal-Organic Framework/Polymer Interface: A First Step toward Understanding the Compatibility in Mixed Matrix Membranes

ACS Applied Materials and Interfaces

Volumn 8, Issue 1, 2016, Pages 809-819

  Semino, Rocio ^a   Ramsahye, Naseem A ^a,b   Ghoufi, Aziz ^c   Maurin, Guillaume ^a  

^a UNIV MONTPELLIER   (France)

^b INSTITUT CHARLES GERHARDT   (France)

^c UNIVERSITÉ DE RENNES 1   (France)

Author keywords

density functional theory; microscopic model; mixed matrix membranes; MOF polymer interface; molecular dynamics

Indexed keywords

COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; CRYSTALLINE MATERIALS; JAVA PROGRAMMING LANGUAGE; MOLECULAR DYNAMICS; ORGANOMETALLICS; POLYMERS; RIGIDITY;

COMPUTATIONAL METHODOLOGY; INTERFACIAL MICRO-VOIDS; INTRINSIC MICROPOROSITY; MICROSCOPIC MODELING; MIXED MATRIX MEMBRANES; MOLECULAR DYNAMICS SIMULATIONS; PREFERENTIAL INTERACTION; ZEOLITIC IMIDAZOLATE FRAMEWORKS;

DENSITY FUNCTIONAL THEORY;

EID: 84954424500     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/acsami.5b10150     Document Type: Article

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