Computational quantum mechanics is leading to new, theoretically based methods for the prediction... more Computational quantum mechanics is leading to new, theoretically based methods for the prediction of thermo-dynamic properties and phase behavior of interest to engineers. Three such methods we have been working on are reviewed here. In the most direct and computational intensive form, computational quantum mechanics is used to obtain information on the multidimensional potential energy surface between molecules, which is then used in computer simulation to predict thermodynamic properties and phase equilibria. At present, this method is limited to the study of small molecules due to the computational resources available. The second method is much less computationally intensive and provides a way to improve group-contribution methods by introducing corrections based on the charge and dipole moment of each functional group that is unique to the molecule in which it appears. The final method we consider is based on the polarizable continuum model, in which the free energy of transferr...
Annual Review of Chemical and Biomolecular Engineering, 2021
I review my career from its academic beginning to my recent retirement. I grew up and studied che... more I review my career from its academic beginning to my recent retirement. I grew up and studied chemical engineering in New York City. My initial failure to understand thermodynamics the way it had been taught, evidenced by the difficulty I had when starting graduate school, led me years later to write a textbook on the subject that is now in a fifth edition, in addition to other books I have written. My research areas have included molecular simulation, statistical- and quantum mechanical–based methods, and a variety of experimental thermodynamic measurements. In addition, I have been a consultant in traditional chemical engineering areas, as well in nontraditional areas, such as assisting in the design of a heat shield for interplanetary exploration, the destruction of armed chemical weapons, and the cleanup of nuclear weapons production facilities. Expected final online publication date for the Annual Review of Chemical and Biomolecular Engineering, Volume 12 is June 2021. Please s...
A candidate drug compound is released for clinical trails (in vivo activity) only if its physicoc... more A candidate drug compound is released for clinical trails (in vivo activity) only if its physicochemical properties meet desirable bioavailability and partitioning criteria.
... Fluid Phase Equilib. 1982, 8, 7-23. Soave, G. Equilibrium Constants from a Modified Redlich-K... more ... Fluid Phase Equilib. 1982, 8, 7-23. Soave, G. Equilibrium Constants from a Modified Redlich-Kwong Equation of State. Chem. Eng. ... 496-498. public of China. Dake WU,+ Stanley I. Sandler* Department of Chemical Engineering University of Delaware Newark, Delaware 19716 ...
Here we summarize some of our recent work on using molecular simulations to understand the key me... more Here we summarize some of our recent work on using molecular simulations to understand the key mechanism that result in large differences in the reported permeation rates of O 2 and N 2 in nanoporous carbon membranes. Two different representation of the amorphous ...
... Gonzalo N. Escobedo-Alvarado and Stanley I. Sandler Center for Molecular and Engineering Ther... more ... Gonzalo N. Escobedo-Alvarado and Stanley I. Sandler Center for Molecular and Engineering Thermodynamics, Dept ... 1989) were able to obtain a qualitative descrip-tion of LLE and vapor-liquid-liquid equilibrium (VLLE) of mixtures containing alcohols using the Patel-Teja (1982 ...
Computational quantum mechanics is leading to new, theoretically based methods for the prediction... more Computational quantum mechanics is leading to new, theoretically based methods for the prediction of thermo-dynamic properties and phase behavior of interest to engineers. Three such methods we have been working on are reviewed here. In the most direct and computational intensive form, computational quantum mechanics is used to obtain information on the multidimensional potential energy surface between molecules, which is then used in computer simulation to predict thermodynamic properties and phase equilibria. At present, this method is limited to the study of small molecules due to the computational resources available. The second method is much less computationally intensive and provides a way to improve group-contribution methods by introducing corrections based on the charge and dipole moment of each functional group that is unique to the molecule in which it appears. The final method we consider is based on the polarizable continuum model, in which the free energy of transferr...
Annual Review of Chemical and Biomolecular Engineering, 2021
I review my career from its academic beginning to my recent retirement. I grew up and studied che... more I review my career from its academic beginning to my recent retirement. I grew up and studied chemical engineering in New York City. My initial failure to understand thermodynamics the way it had been taught, evidenced by the difficulty I had when starting graduate school, led me years later to write a textbook on the subject that is now in a fifth edition, in addition to other books I have written. My research areas have included molecular simulation, statistical- and quantum mechanical–based methods, and a variety of experimental thermodynamic measurements. In addition, I have been a consultant in traditional chemical engineering areas, as well in nontraditional areas, such as assisting in the design of a heat shield for interplanetary exploration, the destruction of armed chemical weapons, and the cleanup of nuclear weapons production facilities. Expected final online publication date for the Annual Review of Chemical and Biomolecular Engineering, Volume 12 is June 2021. Please s...
A candidate drug compound is released for clinical trails (in vivo activity) only if its physicoc... more A candidate drug compound is released for clinical trails (in vivo activity) only if its physicochemical properties meet desirable bioavailability and partitioning criteria.
... Fluid Phase Equilib. 1982, 8, 7-23. Soave, G. Equilibrium Constants from a Modified Redlich-K... more ... Fluid Phase Equilib. 1982, 8, 7-23. Soave, G. Equilibrium Constants from a Modified Redlich-Kwong Equation of State. Chem. Eng. ... 496-498. public of China. Dake WU,+ Stanley I. Sandler* Department of Chemical Engineering University of Delaware Newark, Delaware 19716 ...
Here we summarize some of our recent work on using molecular simulations to understand the key me... more Here we summarize some of our recent work on using molecular simulations to understand the key mechanism that result in large differences in the reported permeation rates of O 2 and N 2 in nanoporous carbon membranes. Two different representation of the amorphous ...
... Gonzalo N. Escobedo-Alvarado and Stanley I. Sandler Center for Molecular and Engineering Ther... more ... Gonzalo N. Escobedo-Alvarado and Stanley I. Sandler Center for Molecular and Engineering Thermodynamics, Dept ... 1989) were able to obtain a qualitative descrip-tion of LLE and vapor-liquid-liquid equilibrium (VLLE) of mixtures containing alcohols using the Patel-Teja (1982 ...
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