107 citations · 784 across the 32 of their papers we have counts for
14 papers · 1 filter
Making Thermodynamic Models of Mixtures Predictive by Machine Learning: Matrix Completion of Pair Interactions
Fabian Jirasek, Robert Bamler, Sophie Fellenz +4
Predictive models of thermodynamic properties of mixtures are paramount in chemical engineering and chemistry. Classical thermodynamic models are successful in generalizing over (c…
Machine Learning in Thermodynamics: Prediction of Activity Coefficients by Matrix Completion
Fabian Jirasek, Rodrigo A. S. Alves, Julie Damay +6
Activity coefficients, which are a measure of the non-ideality of liquid mixtures, are a key property in chemical engineering with relevance to modeling chemical and phase equilibr…
Atomistic simulations of electrolyte solutions and hydrogels with explicit solvent models
Jonathan Walter, Stephan Deublein, Steffen Reiser +3
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as system…
Transport Properties of Anisotropic Polar Fluids:2. Dipolar Interaction
G. A. Fernandez, J. Vrabec, H. Hasse
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity, and thermal conductivity for 38 different…
Transport Properties of Anisotropic Polar Fluids: 1. Quadrupolar Interaction
G. A. Fernandez, J. Vrabec, H. Hasse
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity,and thermal conductivity for 30 different…
Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and their mixture
Gabriela Guevara-Carrion, Carlos Nieto-Draghi, Jadran Vrabec +1
Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, non-polarizable and of united-a…