Concept

Thermodynamic free energy

Related publications (261)

The free energy plays a fundamental role in theories of phase transformations and microstructure evolution. It encodes the thermodynamic coupling between different fields, such as mechanics and chemistry, within continuum descriptions of non-equilibrium ma ...

Elsevier2020

, , , , , ,

Mixed cation perovskites, [HC(NH2)2]xCs(1-x)PbI3, (FAxCs(1-x)PbI3) with x=0.8 achieve high solar cell power conversion efficiencies (PCEs) while exhibiting long-term stability under ambient conditions. In this work, we perform density functional theory (DF ...

ACS2020

First demonstration of real-time kinetic equilibrium reconstruction on TCV by coupling LIUQE and RAPTOR

Olivier Sauter, Jean-Marc Moret, Federico Alberto Alfredo Felici, Antoine Pierre Emmanuel Alexis Merle, Cristian Galperti, Francesco Carpanese

Kinetic equilibrium reconstruction (KER) in tokamaks is the solution of the free-boundary MHD equilibrium that best fits the external magnetic measurements and the internal plasma profiles as imposed from modeling and/or available internal measurements. In ...

2020

The bifunctional mechanism for the oxygen evolution reaction (OER) involving two distinct reaction sites is studied through the computational hydrogen electrode method for a set of catalyst materials including rutile TiO2(110), anatase TiO2(101), SnO2(110) ...

2020

Semiclassical S-matrix and black hole entropy in dilaton gravity

Sergey Sibiryakov

We use complex semiclassical method to compute scattering amplitudes of a point particle in dilaton gravity with a boundary. This model has nonzero minimal black hole mass M-cr. We find that at energies below M-cr the particle trivially scatters off the bo ...

SPRINGER2020

The search of novel materials using in-silico high-throughput screening is emerging as a fundamental step in the pipeline of materials discovery, but its low yields in terms of synthesisable structures limit its effectiveness. In order to isolate configura ...

EPFL2020

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Andrea Floris

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...

AMER PHYSICAL SOC2020

, , , , , , , ,

Fast-particle driven Alfv´en Eigenmodes have been observed in low-collisionality discharges with off-axis neutral beam injection (NBI), electron cyclotron resonance heating (ECRH) and a reduced toroidal magnetic field. During NBI and ECRH, toroidicity indu ...

2020

Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study

Ursula Röthlisberger, Simone Meloni, Viacheslav Bolnykh, Michele Parrinello, Paolo Carloni

The k(off) values of ligands unbinding to proteins are key parameters for drug discovery. Their predictions based on molecular simulation may under- or overestimate experiment in a system- and/or technique-dependent way. Here we use an established method-i ...

AMER CHEMICAL SOC2020

Assessment of Approximate Methods for Anharmonic Free Energies

Michele Ceriotti, Venkat Kapil, Edgar Albert Engel, Mariana Rossi Carvalho

Quantitative evaluation of the thermodynamic properties of materials—most notably their stability, as measured by the free energy—must take into account the role of thermal and zero-point energy fluctuations. While these effects can easily be estimated wit ...

2019

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.