Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities

Abstract

This manuscript provides an overview of the current state of the art in terms of the molecular modelling of the thermophysical properties of fluids.

Novel hybrid QSPR-GPR approach for modeling of carbon dioxide capture using deep eutectic solvents

“…Considering the limitations of multilinear and linear models, which often struggle to accurately characterize the complex and non-linear behaviour of various thermophysical properties, 57 there has been a growing trend toward utilizing ML algorithms. These traditional models may fail to capture intricate relationships within data, especially when dealing with nonlinearity, high dimensionality, or intricate dependencies.…”

Affinity of Amphiphilic Molecules to Air/Water Surface

“… 23 Conversely, the interfacial molar composition might be more relevant to surface chemistry. For instance, the interfacial composition is easier to collaborate with molecular dynamics 6 or density gradient theory 60 simulations. The obtained X s can provide critical information to neutron reflectometry 61 for predicting the thickness of the interfacial layer.…”

“…The classical treatment of surface tension by the Young–Laplace-Gauss equation considers the interface between solution and air as a capillary surface, with a zero thickness. Recent advances, including molecular simulations, have provided new insights into the molecular arrangement within the interfacial layer, with a thickness of ∼1 nm . However, the gap between nanoscaled simulation and macroscopic data remains substantial …”

“…Recent advances, including molecular simulations, have provided new insights into the molecular arrangement within the interfacial layer, with a thickness of ∼1 nm. 6 However, the gap between nanoscaled simulation and macroscopic data remains substantial. 7 In the literature, the surface tension data are often modeled by the Gibbs adsorption equation.…”

Molecular dynamics predictions of viscosity for organophosphorus liquids

“…Computer simulations eliminate the potential hazard and can often provide data in a broad range of temperatures and pressures, which could be challenging to achieve experimentally. Thus, molecular dynamics (MD) simulation can be an effective alternative for the investigation of the physical/chemical properties of CWAs 2 …”