Concept

Thermodynamic databases for pure substances

Publications associées (123)

Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics

We develop a method to determine redox levels of half reactions through the use of ab initio molecular dynamics evolving at constant Fermi energy. This scheme models the effect of an electrode by controlling the charge transfer between the single-particle ...

Amer Chemical Soc2017

Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol

Michele Ceriotti, Mariana Rossi Carvalho, Piero Gasparotto

Molecular crystals often exist in multiple competing polymorphs, showing significantly different physicochemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful form, a real chal ...

2016

Ba3MxTi3-xO9 (M = Ir, Rh): A family of 5d/4d-based diluted quantum spin liquids

Henrik Moodysson Rønnow, Paul Gregory Freeman

We report the structural and magnetic properties of the 4d (M = Rh) based and 5d ( M = Ir) based systems Ba3MxTi3-xO9 ( nominally x = 0.5, 1). The studied compositions were found to crystallize in a hexagonal structure with the centrosymmetric space group ...

Amer Physical Soc2016

Effects of strain on the stability of tetragonal ZrO2

Anirudh Raju Natarajan

The tetragonal form of ZrO2 is used in a wide range of technologies. In this study, we systematically explore the effect of strain on the relative stability of symmetrically equivalent tetragonal variants of ZrO2 using first-principles density functional t ...

APS2016

Quantum chemical studies of reactive species in water

Daniela Trogolo

In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...

EPFL2016

Fine-particle water and pH in the southeastern United States

Athanasios Nenes, Hairun Guo

Particle water and pH are predicted using meteorological observations (relative humidity (RH), temperature (T)), gas/particle composition, and thermodynamic modeling (ISORROPIA-II). A comprehensive uncertainty analysis is included, and the model is validat ...

Copernicus GmbH2015

Surface Reactions are Crucial for Energy Storage

Philippe Mauron, Shunsuke Kato, Elsa Callini

Reactions between gas molecules, e.g. H-2 and CO2 and solids take place at the surface. The electronic states and the local geometry of the atomic arrangement determine the energy of the adsorbate, i.e. the initial molecule and the transition state. Here w ...

Schweizerische Chemische Gesellschaft2015

Constitutive analysis of shale: a coupled damage plasticity approach

Lyesse Laloui, Francesco Parisio

Shales have become increasingly important because they play key roles in modern energy and environmental geomechanics applications, such as nuclear waste storage, non-conventional oil and gas operations and CO2 geological storage. Shale behaves in a quasi- ...

Elsevier2015

Integrating Transcriptomic Data with Thermodynamically Consistent Metabolic Models

Vikash Kumar Pandey, Daniel Federico Hernandez Gardiol

In metabolic modeling, experimental data is used to constrain the solution space of allowable flux distributions to biologically feasible phenotypes. This makes metabolic modeling a powerful tool for integrating information from different experimental sour ...

2015

Heat capacity properties of quasi-one-dimensional magnet beta-TeVO4

Helmuth Berger

We studied the temperature dependence of heat capacity C-P(T) of a quasi-one-dimensional magnetic system beta-TeVO4, in a zero magnetic field and a temperature region of 0.1 K

Amer Inst Physics2015

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