Toward efficient chemical potential calculations by expanded ensemble simulations; to make the free energy pathway fairly level

Article Abstract:

A method is suggested to construct good bias potentials ('balancing factors') to be used in expanded ensemble (EE) calculations of chemical potential of solution. The method uses a coupling parameter pathway that avoids large variations in free energy, and a bias potential construction that approximately eliminates the remaining free energy variations along the path.

Cyclic crudes and intermediates, Cyclic Crude and Intermediate Manufacturing, Cyclohexane, Analysis, Water, Gibbs' free energy

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Studying ionic motion in tetrahydroxoborate sodalite by second moment analysis using (super 23)Na{(super 11)B} rotational echo double resonance data

Article Abstract:

The motion of B(OH)(sub 4)(super -) anions and the surrounding sodium cations in the sodalite cages is discussed by solid-state NMR techniques. The described NMR methods provide a great deal of structural details for which traditional X-ray diffraction methods are largely insensitive.

Usage, Nuclear magnetic resonance, Chemical properties

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Formation of porous carbon materials with in situ generated NaF nanotemplate

Article Abstract:

Porous carbon materials with pore sizes from 3 to 200 nm were synthesized by reacting hexafluorobenzene with Na liquid at 623K. The self-generated NaF acted as the nanotemplate to shape the carbon material porous structure.

Porous materials

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