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Diffusivity of CH4 in liquid H2O in the bulk: a review of experimental and molecular simulation studies and development of a machine learning approach for its prediction

G. Gravanis,S. Papadopoulou,S. Voutetakis,Konstantinos Diamantaras,I. Tsimpanogiannis

Published 2025 in Molecular Physics

ABSTRACT

We review available experimental and molecular simulation studies of $ {\rm CH}_4 $ CH4 diffusion in $ {\rm H}_{2}{\rm O} $ H2O in the bulk, encountered in a number of industrial and scientific applications. Both experimental and molecular simulation data gathered are analysed, and the performance of simple and computationally efficient correlations in describing the data is discussed. These correlations are applicable to conditions from 273 K and 0.1 MPa up to 623 K and 200 MPa. In addition a machine learning model based on Support Vector Regression (SVR) is developed. The model is trained using the combined dataset of experimental and molecular simulation data, enabling accurate prediction of $ {\rm CH}_4 $ CH4 diffusivity across a wide temperature and pressure range below the critical point of $ {\rm H}_{2}{\rm O} $ H2O. GRAPHICAL ABSTRACT

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