Searched for: author%3A%22Chen%2C+X.P.%22
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Chen, X.P. (author), Wong, C.K.Y. (author), Yuan, C.A. (author), Zhang, G.Q. (author)
We report a molecular modeling study to evaluate and select conducting polymers (CPs) as the sensing materials of carbon dioxide (CO2) sensor. The interaction between polymer and gas and the adsorption of the gas molecules in the polymer matrix are investigated. Polymers considered for this work include emeraldine base polyaniline (EB-PANI) and...
conference paper 2011
Chen, X.P. (author), Yuan, C.A. (author), Wong, C.K.Y. (author), Koh, S.W. (author), Zhang, G.Q. (author)
We report a molecular modelling study to validate the forcefields [condensed-phase optimised molecular potentials for atomistic simulation studies (COMPASS) and polymer-consistent forcefield (PCFF)] in predicting the physical and thermophysical properties of polymers. This work comprises of two key steps: (1) generating and validating the...
article 2011