A Chair of Psychiatry

We compare the Free Energy Perturbation (FEP) and Thermodynamic Integration (TI) approaches in slab-geometries where the electrostatic interactions are handled with the standard three-dimensionally Ewald summation technique. The comparison between FEP and TI is made through energy distributions in the analysis of the phase space sampling between the forward and backward directions, the reversibility of the perturbation, the number of windows and the consistency of the free energy decomposition into individual components. We report here free energy calculations in order to predict the shift in the redox potential in self-assembled monolayers (SAMs) as the coadsorbed chain length is changed. The reproduction of the free energies with respect to the electrolyte is tested on neutral and charged simulation cells.

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“…In addition, it appears that the integrands of Equations (26) and (27) are proportional [50,51]. Indeed, we can demonstrate in Appendix 1 that…”

Section: Free Energy Calculationsmentioning

confidence: 74%

“…The proportionality between P i ðDUÞ and P iþD ðDUÞ can be demonstrated according to the following relations [51],…”

Section: Discussionmentioning

confidence: 99%

Methodological approaches for the free energy calculations in electroactive SAMs

2012

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“…Using of purely tensor polarimeter POLDER [19] based on the (d, 2p) charge exchange reaction [20] could provide the measurements of C 0,N N,0,N N , C 0,N N,0,SS and C 0,LN,0,LN (which could be easy obtained by the rotation of the initial deuteron spin) and C 0,N,0,LS in addition to the measured cross section [1] and C 0,N N,0,0 [9,12,13].…”

Section: Conclusion and Discussionmentioning

confidence: 99%

“…The experimental data on the differential cross section of the dp → pd reaction [1] show a sharp peak at 180 o in the center of mass. On the other hand, the differential cross section at θ ∼ 180 o demonstrates the strong energy dependence and an enhancement in vicinity of the ∆-isobar excitation.…”

Section: Introductionmentioning

confidence: 99%