Publications related to Helmholtz free energy

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Evolution of water content and suction of Opalinus Clay from recovery at the drilling site to handling in the laboratory

Lyesse Laloui, Alessio Ferrari, Angelica Tuttolomondo

Advanced geotechnical engineering applications, such as shale gas extraction, CO2 geological sequestration, and geological radioactive waste storage, often involve various types of shales located at significant depths. Shales exhibit mechanical properties ...

Oxford2024

Role of Carbonyl Compounds for N-Nitrosamine Formation during Nitrosation: Kinetics and Mechanisms

Urs von Gunten, Florian Frédéric Vincent Breider, Yishuai Pan

N-Nitrosamines are potential human carcinogens frequently detected in natural and engineered aquatic systems. This study sheds light on the role of carbonyl compounds in the formation of N-nitrosamines by nitrosation of five secondary amines via different ...

2024

Fermi energy determination for advanced smearing techniques

Nicola Marzari, Flaviano José Dos Santos

Smearing techniques are widely used in first-principles calculations of metallic and magnetic materials where they improve the accuracy of Brillouin-zone sampling and lessen the impact of level-crossing instabilities. Smearing introduces a fictitious elect ...

AMER PHYSICAL SOC2023

High-order accurate well-balanced energy stable adaptive moving mesh finite difference schemes for the shallow water equations with non-flat bottom topography

Junming Duan, Zhenying Zhang

This paper proposes high-order accurate well-balanced (WB) energy stable (ES) adaptive moving mesh finite difference schemes for the shallow water equations (SWEs) with non flat bottom topography. To enable the construction of the ES schemes on moving mesh ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2023

Linear scattering theory of short-pulse reflectometry

Stefano Coda, Stephan Brunner, Oleg Krutkin

The linear scattering theory of short pulse reflectometry is presented. An expression for the scattering signal is obtained by applying the perturbation theory approach for solving the Helmholtz equation. Based on these analytical results, a method for mea ...

2023

Investigating the Effect of Crystal Morphology on Optoelectronic Properties of Zinc Phosphide Thin Films via Optical-pump Terahertz Probe Spectroscopy

Elias Zsolt Stutz, Jean-Baptiste Leran, Mahdi Zamani, Simon Robert Escobar Steinvall, Rajrupa Paul, Mirjana Dimitrievska, Léa Buswell

Zinc phosphide ( Zn3P2) is a promising earth-abundant material for solar cell applications but calls for the further understanding of its optoelectronic properties. In this work, we perform contact-free and noninvasive optical-pump terahertz probe (OPTP) s ...

New York2023

Control-oriented modeling and analysis of tubular dielectric elastomer actuators dedicated to cardiac assist devices

Yves Perriard, Yoan René Cyrille Civet, Thomas Guillaume Martinez, Armando Matthieu Walter, Ning Liu

This paper deals with the control-oriented modeling of a multilayered dielectric elastomer actuator based tube. The actuator is clamped at both sides and performs a radial displacement. The hyperelastic deformation and the viscoelastic performance, togethe ...

2022

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Helmholtz free energy

Solvation Free Energies from Machine Learning Molecular Dynamics

Evolution of water content and suction of Opalinus Clay from recovery at the drilling site to handling in the laboratory

Role of Carbonyl Compounds for N-Nitrosamine Formation during Nitrosation: Kinetics and Mechanisms

Bending and Stretching in a Narrow Ribbon of Nematic Polymer Networks

Influence of Sphericity on Surface Termination of Icosahedral Colloidal Clusters

Fermi energy determination for advanced smearing techniques

High-order accurate well-balanced energy stable adaptive moving mesh finite difference schemes for the shallow water equations with non-flat bottom topography

Linear scattering theory of short-pulse reflectometry

Investigating the Effect of Crystal Morphology on Optoelectronic Properties of Zinc Phosphide Thin Films via Optical-pump Terahertz Probe Spectroscopy

Control-oriented modeling and analysis of tubular dielectric elastomer actuators dedicated to cardiac assist devices

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Chat with Graph Search

High-order accurate well-balanced energy stable adaptive moving mesh finite difference schemes for the shallow water equations with non-flat bottom topography

Solvation Free Energies from Machine Learning Molecular Dynamics

Influence of Sphericity on Surface Termination of Icosahedral Colloidal Clusters

Fermi energy determination for advanced smearing techniques

Bending and Stretching in a Narrow Ribbon of Nematic Polymer Networks

Evolution of water content and suction of Opalinus Clay from recovery at the drilling site to handling in the laboratory

Role of Carbonyl Compounds for N-Nitrosamine Formation during Nitrosation: Kinetics and Mechanisms

Linear scattering theory of short-pulse reflectometry

Control-oriented modeling and analysis of tubular dielectric elastomer actuators dedicated to cardiac assist devices

Investigating the Effect of Crystal Morphology on Optoelectronic Properties of Zinc Phosphide Thin Films via Optical-pump Terahertz Probe Spectroscopy