TY  - JOUR
A1  - Schmidt, Joachim
T1  - Die Arbeit bei irreversibler Druck-Volumen-Änderung
BT  - Varianten der Berechnung
N2  - For the calculation of the work in an irreversible pressure-volume change, we propose approxima-tions, which in contrast to the usual representation in the literature reflect the work performed during expansion and compression symmetrically. The calculations are based on the Reversible-Share-Theorem: Is used the force to overcome for calculating the work, so it captures only the configurational reversible work share.
KW  - physics
KW  - physical chemistry
KW  - thermodynamics
KW  - irreversible volume-change
KW  - reversible-share-theorem
KW  - total work
KW  - reversible work share
KW  - irreversible work share
Y1  - 2015
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-74931
ER  - 
TY  - GEN
A1  - Tremblay, Jean Christophe
A1  - Blanco-Rey, Maria
T1  - Manipulating interfacial hydrogens at palladium via STM
N2  - In this contribution, we provide a detailed dynamical analysis of the interfacial hydrogen migration mediated by scanning tunneling microscopy (STM). Contributions from the STM-current and from the non-adiabatic couplings are taken into account using only first principle models. The slight asymmetry of the tunnelling rates with respect to the potential bias sign inferred from experimental observations is reproduced by weighting the contributions of the metal acceptor–donor states for the propagation of the impinging electrons. The quasi-thermal inelastic collision mechanism is treated perturbatively. The influence of hydrogen pre-coverage is also investigated using new potential energy surfaces obtained from periodic density functional theory calculations. Fully quantum dynamical simulations of the system evolution are performed by solving the Pauli master equation, providing insight into the reaction mechanism of STM manipulation of subsurface hydrogens. It is observed that the hydrogen impurity favors resurfacing over occupation of the bulk and subsurface sites whenever possible. The present simulations give strong indication that the experimentally observed protuberances after STM-excitation are due to hydrogen accumulating in the vicinity of the surface.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 291 
Y1  - 2015
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-99511
ER  -