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Phase equilibria of polydisperse hydrocarbons: moment free energy method analysis
equilibria of polydisperse hydrocarbons free energy method analysis
2011/3/2
We analyze the phase equilibria of systems of polydisperse hydrocar-bons by means of the recently introduced moment method. Hydrocarbons are modelled with the Soave-Redlick-Kwong and Peng-Robinson equ...
Free energy computations by minimization of Kullback-Leibler divergence: an efficient adaptive biasing potential method for sparse representations
Free energy Kullback-Leibler divergence
2010/11/17
The present paper proposes an adaptive biasing potential for the computation of free energy landscapes. It is motivated by statistical learning arguments and unifies the tasks of biasing the molecula...