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Molecular phenomena in organic aerosol: water interaction

Publications associées (89)

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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

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

Aerosol pH and liquid water content determine when particulate matter is sensitive to ammonia and nitrate availability

Athanasios Nenes, Spyros Pandis

Nitrogen oxides (NOx) and ammonia (NH3) from anthropogenic and biogenic emissions are central contributors to particulate matter (PM) concentrations worldwide. The response of PM to changes in the emissions of both compounds is typically studied on a case- ...

2020

EEG microstates are a candidate endophenotype for schizophrenia

Michael Herzog, Christine Mohr, Maya Roinishvili, Ophélie Gladys Favrod, Patricia Figueiredo

Electroencephalogram microstates are recurrent scalp potential configurations that remain stable for around 90 ms. The dynamics of two of the four canonical classes of microstates, commonly labeled as C and D, have been suggested as a potential endophenoty ...

2020

Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory

Satoshi Takahama, Mária Lbadaoui-Darvas

Water activity and related thermodynamic properties are calculated for several aqueous solutions using equilibrium molecular dynamics in conjunction with the recent extension of the Kirkwood-Buff (KB) theory for closed systems. The general applicability of ...

AMER CHEMICAL SOC2019

Predictive modelling and quantitative understanding of nucleation is essential for predicting phase transformation processes in nature and precisely controlling material synthesis and processing. Atomistic modeling is a powerful tool for capturing the dyna ...

EPFL2019

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We discuss grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments. Water is represented using implicit solvation, here via the self-c ...

AMER INST PHYSICS2019

Applications of Artificial Intelligence to Computational Chemistry

Nicholas John Browning

The calculation of the electronic structure of chemical systems, necessitates computationally expensive approximations to the time-independent electronic Schrödinger equation in order to yield static properties in good agreement with experimental results. ...

EPFL2019

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

Thermodynamic properties of the Shastry-Sutherland model throughout the dimer-product phase

Frédéric Mila, Bruce Normand

The thermodynamic properties of the Shastry-Sutherland model have posed one of the longest-lasting conundrums in frustrated quantum magnetism. Over a wide range on both sides of the quantum phase transition (QPT) from the dimer-product state to the plaquet ...

2019