Calorimetric measurements of heat of sorption in polymer films: A molecular modeling and experimental study [An article from: Analytica Chimica Acta]

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Description:
We report a combined molecular modeling and experimental effort to predict and measure the heat of sorption of target molecules in a polymer film. The primary focus of this work is to demonstrate and validate the applicability of molecular modeling techniques as a predictive tool to evaluate polymeric sensing films for micro-calorimetric chemical sensor applications. In the current investigation, molecular modeling studies were performed prior to experimental measurements to predict the heat of sorption (@DH"s"o"r"p"t) of a target analyte in a polymer film. Experimental measurements for the heat of sorption were performed using a quartz crystal microbalance/heat conducting calorimeter setup. The system under investigation was isopropanol in ethyl cellulose polymer film. The average @DH"s"o"r"p"t predicted by molecular modeling at 22^oC was found to be 39.7kJ/mol (standard deviation=2.6kJ/mol), which compares well with the average measured experimental value of 30.2kJ/mol (standard deviation=7.2kJ/mol).