Twofold Machine-Learning and Molecular Dynamics: A Computational Framework

Twofold Machine-Learning and Molecular Dynamics: A Computational Framework

Data science and machine learning (ML) techniques are employed to shed light into the molecular mechanisms that affect fluid-transport properties at the nanoscale. Viscosity and thermal conductivity values of four basic monoatomic elements, namely, argon, krypton, nitrogen, and oxygen, are gathered...

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Bibliographic Details
Main Authors: Christos Stavrogiannis, Filippos Sofos, Maria Sagri, Denis Vavougios, Theodoros E. Karakasidis
Format: Article
Language:English
Published: MDPI AG 2023-12-01
Series:Computers
Subjects:
machine learning
molecular dynamics
thermal conductivity
shear viscosity
Online Access:https://www.mdpi.com/2073-431X/13/1/2

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https://www.mdpi.com/2073-431X/13/1/2

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