scholarly journals Optimization of Alchemical Pathways Using Extended Thermodynamic Integration

2020 ◽  
Author(s):  
Anita de Ruiter ◽  
Drazen Petrov ◽  
Chris Oostenbrink
Keyword(s):  
Thermodynamic Integration ◽  
Extended Thermodynamic

Understanding defects in DSA: calculation of free energies of block copolymer DSA systems via thermodynamic integration of a mesoscale block-copolymer model

2014 ◽  
Author(s):  
Andrew J. Peters ◽  
Richard A. Lawson ◽  
Benjamin D. Nation ◽  
Peter J. Ludovice ◽  
Clifford L. Henderson
Keyword(s):  
Block Copolymer ◽  
Thermodynamic Integration ◽  
Free Energies

Extended Thermodynamic Approach to Ion Interaction Chromatography

2001 ◽  
Vol 73 (11) ◽  
pp. 2632-2639 ◽  
Author(s):  
T. Cecchi ◽  
F. Pucciarelli ◽  
P. Passamonti
Keyword(s):  
Thermodynamic Approach ◽  
Extended Thermodynamic

TI/PIMC METHOD WITH THE TAKAHASHI–IMADA APPROXIMATION FOR THE EQUILIBRIUM CONSTANT OF THE O + HCl ⇌ OH + Cl REACTION

2013 ◽  
Vol 12 (04) ◽  
pp. 1350026 ◽  
Author(s):  
MARCIN BUCHOWIECKI
Keyword(s):  
Monte Carlo ◽  
Temperature Dependence ◽  
Equilibrium Constant ◽  
Path Integral ◽  
Thermodynamic Integration ◽  
Partition Functions ◽  
Integration Path ◽  
Path Integral Monte Carlo

The thermodynamic integration/path integral Monte Carlo (TI/PIMC) method of calculating the temperature dependence of the equilibrium constant quantum mechanically is applied to O + HCl ⇌ OH + Cl reaction. The method is based upon PIMC simulations for energies of the reactants and the products and subsequently on thermodynamic integration for the ratios of partition functions. PIMC calculations are performed with the primitive approximation (PA) and the Takahashi–Imada approximation (TIA).

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