Computational Study of Inclusion Burst via the Proton Sponge Hypothesis

Author(s):  
Eric Freeman ◽  
Lisa Mauck Weiland ◽  
Wilson S. Meng

Biological proteins embedded in either a biological or an engineered membrane will actively maintain electrochemical balance across that membrane through transport of fluid and charge. While membrane studies are often planar, in nature they typically take the form of inclusions (∼spherical). Study and ultimately manipulation of the protein transporter types and density, and interior/exterior states of these inclusions lend insight into burst mechanisms appropriate to a broad array of engineering and biological applications, such as intracellular burst release of a vaccine. To explore these phenomena the governing equations of each transporter, as well as the membrane state are established. The result is a model requiring the simultaneous solution of a stiff system of differential equations. Presented is the computational solution of this system of equations for a specific burst scenario — the hypothesis that a proton sponge may be employed to expedite intracellular burst release of a DNA vaccine is explored.

Nanomaterials ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 1001
Author(s):  
Rui Huang ◽  
David C. Luther ◽  
Xianzhi Zhang ◽  
Aarohi Gupta ◽  
Samantha A. Tufts ◽  
...  

Nanoparticles (NPs) provide multipurpose platforms for a wide range of biological applications. These applications are enabled through molecular design of surface coverages, modulating NP interactions with biosystems. In this review, we highlight approaches to functionalize nanoparticles with ”small” organic ligands (Mw < 1000), providing insight into how organic synthesis can be used to engineer NPs for nanobiology and nanomedicine.


Materials ◽  
2020 ◽  
Vol 13 (18) ◽  
pp. 3939
Author(s):  
Jarosław Jędrysiak

The mathematical modelling of certain problems of vibrations and stability for periodic slender visco-elastic beams is presented in this note. To consider these problems and take into account the effect of the microstructure, the tolerance modelling approach is proposed. Using this technique, the equation with non-continuous, periodic, highly oscillating coefficients is replaced by a system of differential equations with constant coefficients. Moreover, these governing equations describe the effect of the microstructure on the overall behavior of the beams under consideration. The tolerance modelling can lead to equations of two different tolerance models—the standard and the general, under weakened assumptions. This averaging tolerance method was assessed by comparison with the asymptotic homogenization, the governing equations of which omit this effect. My considerations were limited to proposing and presenting only mathematical models describing investigated beams. In a simple analytical example, the application of the presented average models is shown.


Author(s):  
Megan Cummins ◽  
Jenn S. Rossmann

The hemodynamics and fluid mechanical forces in blood vessels have long been implicated in the deposition and growth of atherosclerotic plaque. Detailed information about the hemodynamics in vessels affected by significant plaque deposits can provide insight into the mechanisms and likelihood of plaque weakening and rupture. In the current study, the governing equations are solved in their finite volume formulation in several patient-specific geometries. Recirculation zones, vortex shedding, and secondary flows are captured. The forces on vessel walls are shown to correlate with unstable plaque deposits. The results of these simulations suggest morphological features that may usefully supplement percent stenosis as a predictor of plaque vulnerability.


1997 ◽  
Vol 52 (4) ◽  
pp. 358-368 ◽  
Author(s):  
Michio Nishida ◽  
Masashi Matsumotob

Abstract • This paper describes a computational study of the thermal and chemical nonequilibrium occuring in a rapidly expanding flow of high-temperature air transported as a free jet from an orifice into low-density stationary air. Translational, rotational, vibrational and electron temperatures are treated separately, and in particular the vibrational temperatures are individually treated; a multi-vibrational temperature model is adopted. The governing equations are axisymmetric Navier-Stokes equations coupled with species vibrational energy, electron energy and species mass conservation equations. These equations are numerically solved, using the second order upwind TVD scheme of the Harten-Yee type. The calculations were carried out for two different orifice temperatures and also two different orifice diameters to investigate the effects of such parameters on the structure of a nonequilibrium free jet.


2021 ◽  
Author(s):  
Igor Kowalec ◽  
Lara Kabalan ◽  
Richard Catlow ◽  
Andrew Logsdail

<p>We investigate the mechanism of direct CO<sub>2</sub> hydrogenation to methanol on Pd (111), (100) and (110) surfaces using density functional theory (DFT), providing insight into the reactivity of CO<sub>2</sub> on Pd-based catalysts. The initial chemisorption of CO<sub>2</sub>, forming a partially charged CO<sub>2</sub><sup>δ-</sup>, is weakly endothermic on a Pd (111) surface, with an adsorption energy of 0.06 eV, and slightly exothermic on Pd (100) and (110) surfaces, with adsorption energies of -0.13 and -0.23 eV, respectively. Based on Mulliken analysis, we attribute the low stability of CO<sub>2</sub><sup>δ-</sup><sub> </sub>on the Pd (111) surface to a negative charge that accumulates on the surface Pd atoms interacting directly with the CO<sub>2</sub><sup>δ-</sup><sub> </sub>adsorbate. For the reaction of the adsorbed species on the Pd surface, HCOOH hydrogenation to H<sub>2</sub>COOH is predicted to be the rate determining step of the conversion to methanol in all cases, with activation barriers of 1.35, 1.26, and 0.92 eV on Pd (111), (100) and (110) surfaces, respectively.<br></p>


2013 ◽  
Vol 25 (1) ◽  
pp. 169-175 ◽  
Author(s):  
Esmail Vessally ◽  
Sattar Ebrahimi ◽  
Moein Goodarzi ◽  
Abdolvahab Seif

2011 ◽  
Vol 52-54 ◽  
pp. 511-516 ◽  
Author(s):  
Arup Kumar Borah

In this paper we have studied the streamfunction-vorticity formulation can be advantageously used to analyse steady as well as unsteady incompressible flow and heat transfer problems, since it allows the elimination of pressure from the governing equations and automatically satisfies the continuity constraint. On the other hand, the specification of boundary conditions for the streamfunction-vorticity is not easy and a poor evaluation of these conditions may lead to serious difficulties in obtaining a converged solution. The main issue addressed in this paper is the specification in the boundary conditions in the context of finite element of discretization, but approach utilized can be easily extended to finite volume computations.


2018 ◽  
Vol 11 (2) ◽  
pp. 292-299 ◽  
Author(s):  
Beili Ying ◽  
Shichao Pang ◽  
Junchen Yang ◽  
Yang Zhong ◽  
Jingfang Wang

Author(s):  
Xuexiang Ma ◽  
Aili Feng ◽  
Chengbu Liu ◽  
Dongju Zhang

Density functional theory calculations were performed on a prototype of three-component reactions involving aryl iodides, 2,6-substituted aryl bromides, and acrylates to understand the construction of axially chiral biaryls through the...


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