Entropy production for coarse-grained dynamics

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Impact of dipole-dipole interactions on motility-induced phase separation

Ignacio Pagonabarraga Mora, Elena Sesé Sansa

We present a hydrodynamic theory for systems of dipolar active Brownian particles which, in the regime of weak dipolar coupling, predicts the onset of motility-induced phase separation (MIPS), consistent with Brownian dynamics (BD) simulations. The hydrody ...

ROYAL SOC CHEMISTRY2022

Temperature Dependent Properties of the Aqueous Electron

Alfredo Pasquarello, Jinggang Lan

The temperature-dependent properties of the aqueous electron have been extensively studied using mixed quantum-classical simulations in a wide range of thermodynamic conditions based on one-electron pseudopotentials. While the cavity model appears to expla ...

Wiley-VCH Verlag GmbH2022

Filtered data and eigenfunction estimators for statistical inference of multiscale and interacting diffusion processes

Andrea Zanoni

We study the problem of learning unknown parameters of stochastic dynamical models from data. Often, these models are high dimensional and contain several scales and complex structures. One is then interested in obtaining a reduced, coarse-grained descript ...

EPFL2022

Emergent thermophoretic behavior in chemical reaction systems

Paolo De Los Rios, Shiling Liang, Daniel Maria Busiello

Exposing a solution to a temperature gradient can lead to the accumulation of particles on either the cold or warm side. This phenomenon is known as thermophoresis, and its microscopic origin is still debated. Here, we show that thermophoresis can be obser ...

IOP Publishing Ltd2022

Microscopic picture of paraelectric perovskites from structural prototypes

Nicola Marzari, Giovanni Pizzi, Michele Kotiuga, Boris Kozinsky

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

AMER PHYSICAL SOC2022

Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

Livia Eleonora Bove Kado, Umbertoluca Ranieri, Maria Rescigno

We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent o ...

AIP Publishing2022

Scrutinizing thermally stimulated current transients originating from trapped charges in organic semiconductors: A drift-diffusion study

Frank Nüesch, Beat Ruhstaller

Thermally stimulated current (TSC) is a widely used technique to assess trap states and extract their density, energy, and capture rate using analytical expressions. In many cases, the latter are derived from physical models pertaining to inorganic semicon ...

AIP Publishing2022

A complete description of thermodynamic stabilities of molecular crystals

Venkat Kapil, Edgar Albert Engel

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free energy differenc ...

National Academy of Sciences2022

Mutual information in changing environments: Nonlinear interactions, out-of-equilibrium systems, and continuously varying diffusivities

Daniel Maria Busiello, Giorgio Nicoletti

Biochemistry, ecology, and neuroscience are examples of prominent fields aiming at describing interacting systems that exhibit nontrivial couplings to complex, ever-changing environments. We have recently shown that linear interactions and a switching envi ...

AMER PHYSICAL SOC2022

Site-selective overgrowth of Ag nanocrystals by Polyvinylpyrrolidone-mediated atom deposition by Ostwald ripening

Francesco Stellacci, Paulo Henrique Jacob Silva, Alejandro Lapresta Fernandez

The growth modulation of metal nanocrystals (NCs) by Ostwald ripening (OR) involves control of the relocation of matter by diffusional mass transfer from the dissolution of small nanocrystals (SNCs) towards large nanocrystals whose surface energy is lower. ...

ELSEVIER2022

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Scrutinizing thermally stimulated current transients originating from trapped charges in organic semiconductors: A drift-diffusion study

Frank Nüesch, Beat Ruhstaller

AIP Publishing2022

A complete description of thermodynamic stabilities of molecular crystals

Venkat Kapil, Edgar Albert Engel

National Academy of Sciences2022

Mutual information in changing environments: Nonlinear interactions, out-of-equilibrium systems, and continuously varying diffusivities

Daniel Maria Busiello, Giorgio Nicoletti

AMER PHYSICAL SOC2022