Publications related to Degrees of freedom (physics and chemistry)

On the Convergence to the Non-equilibrium Steady State of a Langevin Dynamics with Widely Separated Time Scales and Different Temperatures

Nicolas Macris, Emanuele Mingione, Diego Alberici

We study the solution of the two-temperature Fokker-Planck equation and rigorously analyse its convergence towards an explicit non-equilibrium stationary measure for long time and two widely separated time scales. The exponential rates of convergence are e ...

Cham2024

Emergent thermophoretic behavior in chemical reaction systems

Paolo De Los Rios, Daniel Maria Busiello, Shiling Liang

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

Anti-Jahn-Teller effect induced ultrafast insulator to metal transition in perovskite BaBiO3

Changpeng Lin, Ben Xu

The Jahn-Teller (JT) effect involves the ions M with a degenerate electronic state distorting the corner-sharing MO6 octahedra to lift the degeneracy, inducing strong coupling of electrons to lattice, and mediating the exotic properties in perovskite oxide ...

NATURE PORTFOLIO2022

Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps

Michele Ceriotti, Gareth Aneurin Tribello, Federico Giberti

Enhanced sampling techniques have become an essential tool in computational chemistry and physics, where they are applied to sample activated processes that occur on a time scale that is inaccessible to conventional simulations. Despite their popularity, i ...

AMER CHEMICAL SOC2021

Infinitesimal asphericity changes the universality of the jamming transition

Matthieu Wyart, Carolina Brito Carvalho dos Santos

The jamming transition of non-spherical particles is fundamentally different from the spherical case. Non-spherical particles are hypostatic at their jamming points, while isostaticity is ensured in the case of the jamming of spherical particles. This stru ...

IOP PUBLISHING LTD2020

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions

Michele Ceriotti, Lu Wang

At room temperature, the quantum contribution to the kinetic energy of a water molecule exceeds the classical contribution by an order of magnitude. The quantum kinetic energy (QKE) of a water molecule is modulated by its local chemical environment and lea ...

ROYAL SOC CHEMISTRY2020

Semi-Rigidity of Through-Tenon Joints under Tension and Shear Loads and Perpendicular-to-Grain Compression

Yves Weinand, Aryan Rezaei Rad, Anh Chi Nguyen

This report presents the results of experimental tests performed on through-tenon joints used in double-layered and double-curved timber plate shells recently developed. Three tests were carried out to determine the semi-rigidity of these wood-wood connect ...

Laboratory for Timber Constructions IBOIS2019

Preparation and Decay of a Single Quantum of Vibration at Ambient Conditions

Christophe Marcel Georges Galland, Vivishek Sudhir, Mitchell David Anderson, Kilian Robert Seibold, Nils Kipfer

A single quantum of excitation of a mechanical oscillator is a textbook example of the principles of quantum physics. But mechanical oscillators, despite their pervasive presence in nature and modem technology, do not genetically exist in an excited Fock s ...

2019

Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited

Berend Smit, Seyedmohamad Moosavi, Efrem Daniel Braun

The flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes violation of the equipartition theorem, affecting both structural and dynamic properties. The reason for this artifac ...

2018

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Degrees of freedom (physics and chemistry)

On the Convergence to the Non-equilibrium Steady State of a Langevin Dynamics with Widely Separated Time Scales and Different Temperatures

Emergent thermophoretic behavior in chemical reaction systems

Anti-Jahn-Teller effect induced ultrafast insulator to metal transition in perovskite BaBiO3

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps

Infinitesimal asphericity changes the universality of the jamming transition

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions

Semi-Rigidity of Through-Tenon Joints under Tension and Shear Loads and Perpendicular-to-Grain Compression

Preparation and Decay of a Single Quantum of Vibration at Ambient Conditions

Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited

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Chat with Graph Search

Preparation and Decay of a Single Quantum of Vibration at Ambient Conditions

Infinitesimal asphericity changes the universality of the jamming transition

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions

Semi-Rigidity of Through-Tenon Joints under Tension and Shear Loads and Perpendicular-to-Grain Compression

Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited

Emergent thermophoretic behavior in chemical reaction systems

On the Convergence to the Non-equilibrium Steady State of a Langevin Dynamics with Widely Separated Time Scales and Different Temperatures

Anti-Jahn-Teller effect induced ultrafast insulator to metal transition in perovskite BaBiO3