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- Majal, Ghulam Mustafa, et al.
(författare)
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Particle behavior in a turbulent flow within an axially corrugated geometry
- 2021
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Ingår i: Advances in Mechanical Engineering. - : SAGE Publications. - 1687-8132 .- 1687-8140. ; 13:8
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Tidskriftsartikel (refereegranskat)abstract
- In this numerical study particle behavior inside a sinusoidal pipe geometry is analyzed. The 3D geometry consists of three identical modules, with a periodic boundary condition applied to the flow in the stream wise direction. The incompressible, turbulent gas flow is modeled using a Large Eddy Simulation (LES) approach. Furthermore, the particle dynamics are simulated using a Lagrangian point force approach incorporating the Stokes drag and slip correction factor. Four different sizes of particles, corresponding to a Stokes number less than unity, are considered along with two different inflow conditions: continuous and pulsatile. The pulsatile inflow has an associated flow frequency of 80 Hz. The fluid flow through the sinusoidal pipe is characterized by weak flow separation in the expansion zones of the sinusoidal pipe geometry, where induced shear layers and weak recirculation zones are identified. Particle behavior under the two inflow conditions is quantified using particle dispersion, particle residence time, and average radial position of the particle. No discernible difference in the particle behavior is observed between the two inflow conditions. As the observed recirculation zones are weak, the particles are not retained within the cavities for a long duration of time, thereby reducing their likelihood of agglomerating.
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2. |
- Mustafa, Ghulam M., et al.
(författare)
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Study of optoelectronic and transport properties of MgLu2Z4 (Z=S, Se) spinels for optoelectronic and energy harvesting applications
- 2021
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Ingår i: Materials Science in Semiconductor Processing. - : Elsevier. - 1369-8001 .- 1873-4081. ; 121
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Tidskriftsartikel (refereegranskat)abstract
- Intense research has been done to build materials that are potential candidates for energy storage applications. Spinels are of great interest in this respect because they have vast potential to be used in Mg-based batteries. To explore their energy storage as well as transport response, we calculate Mg-based spinels, namely MgLu2Z4 (ZS, Se). The full potential linearized augmented plane wave method has been used to examine their optoelectronic and transport response. An increase in the lattice constant has been observed by replacing S with Se, and our calculated values are in good agreement with those obtained experimentally. The Tran-Blaha modified Becke-Johnson exchange potential (TB-mBJ), has been used to study the optoelectronic and thermoelectric characteristics of the respective spinels. The dependence of these properties on the bandgap has also been observed. Replacing S with Se resulted in the transformation of the electronic bandgap from near-infrared to the visible region (MgLu2S4: 2.60 eV and MgLu2Se4: 2.00 eV). These results showed that these materials have the potential to be used in optoelectronic devices. The optical properties are discussed as a function of energy. Besides, the thermal transports are discussed with the help of Seebeck coefficient and figure of merit as a function of chemical potential and temperature.
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3. |
- Salo-Ahen, Outi M. H., et al.
(författare)
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Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development
- 2021
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Ingår i: Processes. - : MDPI. - 2227-9717. ; 9:1
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Forskningsöversikt (refereegranskat)abstract
- Molecular dynamics (MD) simulations have become increasingly useful in the modern drug development process. In this review, we give a broad overview of the current application possibilities of MD in drug discovery and pharmaceutical development. Starting from the target validation step of the drug development process, we give several examples of how MD studies can give important insights into the dynamics and function of identified drug targets such as sirtuins, RAS proteins, or intrinsically disordered proteins. The role of MD in antibody design is also reviewed. In the lead discovery and lead optimization phases, MD facilitates the evaluation of the binding energetics and kinetics of the ligand-receptor interactions, therefore guiding the choice of the best candidate molecules for further development. The importance of considering the biological lipid bilayer environment in the MD simulations of membrane proteins is also discussed, using G-protein coupled receptors and ion channels as well as the drug-metabolizing cytochrome P450 enzymes as relevant examples. Lastly, we discuss the emerging role of MD simulations in facilitating the pharmaceutical formulation development of drugs and candidate drugs. Specifically, we look at how MD can be used in studying the crystalline and amorphous solids, the stability of amorphous drug or drug-polymer formulations, and drug solubility. Moreover, since nanoparticle drug formulations are of great interest in the field of drug delivery research, different applications of nano-particle simulations are also briefly summarized using multiple recent studies as examples. In the future, the role of MD simulations in facilitating the drug development process is likely to grow substantially with the increasing computer power and advancements in the development of force fields and enhanced MD methodologies.
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