Developing machine learning models for ionic conductivity of imidazolium-based ionic liquids

P Dhakal, JK Shah - Fluid Phase Equilibria, 2021 - Elsevier
In this study, we developed two machine learning models:-support vector machine (SVM)
and artificial neural network (ANN)-to correlate ionic conductivity of pure ionic liquids based …

Expanding the solubility parameter method mosced to pyridinium-, quinolinium-, pyrrolidinium-, piperidinium-, bicyclic-, morpholinium-, ammonium-, phosphonium …

P Dhakal, AR Weise, MC Fritsch, CM O'Dell… - ACS …, 2020 - ACS Publications
MOSCED (modified separation of cohesive energy density) is a solubility parameter method
that offers an improved treatment of association interactions. Solubility parameter methods …

New Model to Predict Infinite Dilution Activity Coefficients Based on (∂p/∂x)T,x → 0

J Zheng, Y Hu, L Wu, W Zhang - ACS omega, 2023 - ACS Publications
Accurate prediction of infinite dilution activity coefficient (γ∞) is essential for the calculation
of phase equilibria, solubility, and related properties in molecular thermodynamics. Here, we …

Predicting the solubility of nonelectrolyte solids using a combination of molecular simulation with the solubility parameter method MOSCED: application to the …

RC Ollier, T Nguyen, H Agarwal, JR Phifer… - Processes, 2022 - mdpi.com
Methods to predict the equilibrium solubility of nonelectrolyte solids are indispensable for
early-stage process development, design, and feasibility studies. Conventional analytic …

Prediction of azeotrope formation in binary mixtures with pure component properties and limiting activity coefficients

AH Li, AS Paluch, ZY Liu - Fluid Phase Equilibria, 2023 - Elsevier
For a binary mixture without azeotrope, its boiling temperature at quasi-infinite dilution T b
QID< T b, H (the higher boiling temperature of the two components), and T b QID> T b, L (the …

Correlating Pure Component Properties with MOSCED Solubility Parameters: Enthalpy of Vaporization and Vapor Pressure

NH Wong, P Dhakal, SN Roese, AS Paluch - ChemEngineering, 2023 - mdpi.com
Tools to predict vapor–liquid phase equilibria are indispensable for the conceptualization
and design of separation processes. Modified separation of cohesive energy density …

Leveraging Atomistic Simulations and Machine Learning for the Design of Ionic Liquids as Electrolytes for Battery Application

P Dhakal - 2022 - search.proquest.com
Ionic liquids are classes of salts that are often found in a liquid state composed entirely of
ions. They have gained widespread interest in the research community because of several …

Vapor–Liquid Equilibria Prediction and Validation of Binary Systems Containing SiCl4 by Using the MOSCED Model

X Xiang, H Liu, Y Shao, W Xia, X Yuan - Journal of Solution Chemistry, 2021 - Springer
The measurement of olyzed VLE data of some binary system containing a deliquescent
constituent is often difficult and time consuming. The MOSCED model was employed to …