P. Habibi
12 Papers
P. Habibi is an academic researcher. The author has contributed to research in topics: Chemistry & Dissociation (chemistry). The author has an hindex of 3, co-authored 5 publications.
Chat about Author
Papers
Interfacial Tensions, Solubilities, and Transport Properties of the H2/H2O/NaCl System: A Molecular Simulation Study
W. A. van Rooijen,P. Habibi,Kunhao Xu,P. Dey,Thijs J. H. Vlugt,Hadi Hajibeygi,Othonas A. Moultos +6 more
TL;DR: In this article , force field-based molecular dynamics (MD) and Continuous Fractional Component Monte Carlo (CFCMC) simulations are carried out for several key thermodynamic and transport properties needed for technologies using hydrogen (H2).
47
A New Force Field for OH– for Computing Thermodynamic and Transport Properties of H2 and O2 in Aqueous NaOH and KOH Solutions
P. Habibi,Ahmadreza Rahbari,S. Blazquez,Carlos Vega,Poulumi Dey,Thijs J. H. Vlugt,Othonas A. Moultos +6 more
TL;DR: In this article , the authors present an extensive collection of new data and engineering equations for H2 and O2 self-diffusivities and solubilities in NaOH and KOH solutions for process design and optimization of efficient alkaline electrolyzers and fuel cells.
23
Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property
S. Blazquez,José L. F. Abascal,Jelle Lagerweij,P. Habibi,Poulumi Dey,Thijs J. H. Vlugt,Othonas A. Moultos,Carlos Vega +7 more
TL;DR: The electrical conductivities of aqueous electrolyte solutions are accurately computed using a new method that incorporates the use of different charges to describe the potential energy surface and the dipole moment surface.
Hydrogen dissociation in Li-decorated borophene and borophene hydride: An ab-initio study
TL;DR: In this article , Li-doped 2D borophene-hydride and striped-borophene were investigated using density functional theory (DFT) and nudged elastic band (NEB) calculations.
12
Thermodynamic and Transport Properties of H2/H2O/NaB(OH)4 Mixtures Using the Delft Force Field (DFF/B(OH)4–)
P. Habibi,Julien R. T. Postma,J. T. Padding,Poulumi Dey,Thijs J. H. Vlugt,Othonas A. Moultos +5 more
- 22 Jul 2023
TL;DR: Molecular dynamics simulations using the Delft force field accurately predict thermodynamic and transport properties of H2/H2O/NaB(OH)4 mixtures, enabling the development of engineering equations for designing and modeling NaBH4 hydrolysis reactors with high accuracy.
7