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Full-Text Articles in Engineering
Analysis Of Individual Molecular Dynamics Snapshots Simulating Wetting Of Surfaces Using Spheroidal Geometric Constructions, Aleksandr Abramov, Stefan Iglauer
Analysis Of Individual Molecular Dynamics Snapshots Simulating Wetting Of Surfaces Using Spheroidal Geometric Constructions, Aleksandr Abramov, Stefan Iglauer
Research outputs 2014 to 2021
Accurate characterization of wettability of minerals is important for efficient oil recovery and carbon geosequestration. In studies where molecular dynamics simulations are used to compute the contact angle, emphasis is often placed on results or theoretical details of the simulations themselves, overlooking potentially applicable methodologies for determination of the contact angle. In this manuscript, a concept of a method utilizing spheroidal geometric constructions to estimate the contact angle of a water droplet on a silica surface in carbon dioxide atmosphere is outlined and applied to the final snapshots of two molecular dynamics simulation runs. Two carbon dioxide pressures and two …
Capillary Penetration Method For Measuring Wetting Properties Of Carbon Ionomer Films For Proton Exchange Membrane Fuel Cell (Pemfc) Applications, Sofyane Abbou, Kazuya Tajiri, K. T. Alofari, Ezequiel F. Medici, A. T. Haug, Jeffrey S. Allen
Capillary Penetration Method For Measuring Wetting Properties Of Carbon Ionomer Films For Proton Exchange Membrane Fuel Cell (Pemfc) Applications, Sofyane Abbou, Kazuya Tajiri, K. T. Alofari, Ezequiel F. Medici, A. T. Haug, Jeffrey S. Allen
Michigan Tech Publications
In this work, capillary rise experiments were performed to assess the wetting properties of carbon-ionomer (CI) films. The samples were attached to a micro-balance and then immersed into liquid water to (i) measure the mass gain from the liquid uptake and (ii) estimate the (external) contact angle to water (typical value around 140°). The results showed that drying the CI films under low vacuum significantly impacted the CI film wettability. The influence of the ionomer content on the CI films’ wettability was investigated with various ionomer to carbon (I/C) ratios: 0.8, 1.0, 1.2 and 1.4. No significant variation of the …
Application Of The Clayff And The Dreiding Force Fields For Modeling Of Alkylated Quartz Surfaces, Aleksandr Abramov, Stefan Iglauer
Application Of The Clayff And The Dreiding Force Fields For Modeling Of Alkylated Quartz Surfaces, Aleksandr Abramov, Stefan Iglauer
Research outputs 2014 to 2021
To extend applicability and to overcome limitations of combining rules for nonbond potential parameters, in this study, CLAYFF and DREIDING force fields are coupled at the level of atomic site charges to model quartz surfaces with chemisorpt hydrocarbons. Density functional theory and Bader charge analysis are applied to calculate charges of atoms of the OC bond connecting a quartz crystal and an alkyl group. The study demonstrates that the hydrogen atom of the quartz surface hydroxyl group can be removed and its charge can be redistributed among the oxygen and carbon atoms of the OC bond in a manner consistent …
Wettability Of Fully Hydroxylated And Alkylated (001) Α-Quartz Surface In Carbon Dioxide Atmosphere, Aleksandr Abramov, Alireza Keshavarz, Stefan Iglauer
Wettability Of Fully Hydroxylated And Alkylated (001) Α-Quartz Surface In Carbon Dioxide Atmosphere, Aleksandr Abramov, Alireza Keshavarz, Stefan Iglauer
Research outputs 2014 to 2021
Wettability of alkylated quartz surfaces is of primary importance in several technological applications, including the development of oil and gas reservoirs and carbon geo-sequestration. It is intuitively understood and experimentally confirmed that hydroxylated quartz surfaces are hydrophilic. By gradually saturating a hydroxylated (001) α-quartz surface with pentyl groups, we show using molecular dynamics simulations that the surface can also exhibit extreme hydrophobicity. Within a range of surface pentyl group density from 0.29 to 3.18/nm2, the contact angle of a water droplet under 10 MPa pressure of carbon dioxide at 300 K changes from 10–20 to 180°. This study …
Simulation Of Droplet Impacting A Square Solid Obstacle In Microchannel With Different Wettability By Using High Density Ratio Pseudopotential Multiplerelaxation- Time (Mrt) Lattice Boltzmann Method (Lbm), Wandong Zhao, Ying Zhang, Wenqiang Shang, Zhaotai Wang, Ben Xu, Shuisheng Jiang
Simulation Of Droplet Impacting A Square Solid Obstacle In Microchannel With Different Wettability By Using High Density Ratio Pseudopotential Multiplerelaxation- Time (Mrt) Lattice Boltzmann Method (Lbm), Wandong Zhao, Ying Zhang, Wenqiang Shang, Zhaotai Wang, Ben Xu, Shuisheng Jiang
Mechanical Engineering Faculty Publications and Presentations
In this paper, a pseudopotential high density ratio (DR) lattice Boltzmann Model was developed by incorporating multi-relaxation-time (MRT) collision matrix, large DR external force term, surface tension adjustment external force term and solid-liquid pseudopotential force. It was found that the improved model can precisely capture the two-phase interface at high DR. Besides, the effects of initial Reynolds number, Weber number, solid wall contact angle (CA), ratio of obstacle size to droplet diameter ( 1 χ ), ratio of channel width to droplet diameter ( 2 χ ) on the deformation and breakup of droplet when impacting on a square obstacle …