The effect of corrugation of pore wall on the thermal diffusion in nanopores by molecular dynamics simulations

In this work we have studied the effect of corrugation on the thermal diffusion (soret effect) in isotopic and non-isotopic fluid mixtures confined in a slit pore. We used a boundary driven non-equilibrium molecular dynamics to simulate thermal diffusion in Lennard–Jones (LJ) binary mixtures confined in structureless Steele 10-4-3 and atomistic Lennard–Jones pore walls. The results showed that for the isotopic mixture thermal diffusion factor for both wall types agrees and the corrugation of the LJ wall has no effect in isotopic mixture. However, for non-isotopic mixture confined in atomistic LJ pore the component with stronger attraction adsorbs more to the wall than the structureless Steele wall. The effect of corrugation of pore wall on the thermal diffusion is noticeable in narrow slit pore and mixture with large difference in molecular attraction parameter of components.     

Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)

Introduction: Chemotherapy with anti-cancer drugs is considered the most common approach for killing cancer cells in the human body. However, some barriers such as toxicity and side effects would limit its usage. In this regard, nano-based drug delivery systems have emerged as cost-effective and efficient for sustained and targeted drug delivery. Nanotubes such as carbon nanotubes (CNT) and boron nitride nanotubes (BNNT) are promising nanocarriers that provide the cargo with a large inner volume for encapsulation. However, understanding the insertion process of the anti-cancer drugs into the nanotubes and demonstrating drug-nanotube interactions starts with theoretical analysis. Methods: First, interactions parameters of the atoms of 5-FU were quantified from the DREIDING force field. Second, the storage capacity of BNNT (8,8) was simulated to count the number of drugs 5-FU encapsulated inside the cavity of the nanotubes. In terms of the encapsulation process of the one drug 5-FU into nanotubes, it was clarified that the drug 5-FU was more rapidly adsorbed into the cavity of the BNNT compared with the CNT due to the higher van der Waals (vdW) interaction energy between the drug and the BNNT. Results: The obtained values of free energy confirmed that the encapsulation process of the drug inside the CNT and BNNT occurred spontaneously with the free energies of −14 and −25 kcal·mol⁻¹, respectively. Discussion: However, the lower value of the free energy in the system containing the BNNT unraveled more stability of the encapsulated drug inside the cavity of the BNNT comparing the system having CNT. The encapsulation of Fluorouracil (5-FU) anti-cancer chemotherapy drug (commercial name: Adrucil^®) into CNT (8,8) and BNNT (8,8) with the length of 20 Å in an aqueous solution was discussed herein applying molecular dynamics (MD) simulation.     

An efficient one‐pot synthesis of 2‐aminopyrimidinomethylnaphtols under solvent‐free conditions

A novel one‐pot three‐component condensation reaction of an aldehyde, 2‐aminopyrimidine and 2‐naphthol to afford the corresponding 2‐aminopyrimidinomethylnaphtols in good yields. The remarkable features of this new procedure are high conversions, short reaction time, clean reaction profiles, and environmentally benign and simple work‐up procedures.     

A comparison of two formulations of the fin efficiency for straight fins

A formulation of the fin efficiency based on Newton’s law of cooling is compared with a formulation based on a ratio of heat transferred from the fin surface to the surrounding fluid to the heat conducted through the base.The first formulation requires that the solution of the nonlinear fin equations for constant heat transfer coefficient and constant thermal conductivity is known,whilst the second formulation of the fin efficiency requires only that a first integral of the model equation is known.This paper shows the first formulation of the fin efficiency contains approximation errors as only power series and approximate solutions to the nonlinear fin equations have been determined.The second formulation of the fin efficiency is exact when the first integrals can be determined.     

Mass Transport of Adsorbed-Phase in Stochastic Porous Medium with Fluctuating Porosity Field and Nonlinear Gas Adsorption Kinetics

Using an upscaling approach based on small perturbation theory, the authors have previously investigated the influence of local heterogeneities in matrix porosity on Darcy flow and Fickian-type pore diffusion in the presence of linear non-equilibrium gas adsorption Fathi and Akkutlu, J. Transp. Porous Med. 80, 281–3044 (2009). They identified non-trivial macro-transport and -kinetics effects of the heterogeneity which significantly retard gas release from the matrix and influence the ultimate gas recovery adversely. The work was a unique fundamental approach for our understanding of gas production and sequestration in unconventional reservoirs; however, it was simplified and did not consider (i) the presence of nonlinear sorption kinetics and (ii) a transport mechanism for the adsorbed phase. In this article, we incorporate the nonlinearity and surface diffusion effects of the adsorbed-phase into their formulation and apply the same upscaling approach to further study the heterogeneity effects. Gas sorption involves the so-called Langmuir kinetics, which is reduced to the well-known Langmuir isotherm in the equilibrium limit. It is found that the nonlinearity participates into both macro-transport and -kinetics, promoting primarily the surface diffusion effects. Whereas surface diffusion, although commonly ignored during modeling subsurface phenomena, brings an intricate nature to the gas release dynamics. Through macro-transport effect of the heterogeneity, it increases ultimate gas recovery and, through the macro-kinetics effect of the heterogeneity, it significantly decreases the time needed to reach the ultimate recovery. As the consequence of these effects, it is shown that the gas–matrix system practically does not reach the equilibrium adsorption limit during any stage of the matrix gas release.     

All optical 2-bit analog to digital converter using photonic crystal based cavities

A novel design for realizing all optical analog to digital converter will be proposed in this paper. The proposed structure consists of two main parts; a nonlinear 3-channel demultiplexer, followed by an optical coder. The nonlinear demultiplexer will be used to quantize the input analog signal according to its optical intensity and the coder will convert the quantized levels into 2-bit binary codes. The nonlinear demultiplexer will be realized using three nonlinear resonant cavities. At appropriate values of input signal optical intensity one of the cavities can drop the optical beam to its corresponding output port. The proposed structure is capable of supporting maximum sampling rate up to 52 GS/s and total footprint of the structure is about 924 µm².     

Cellulose sulfuric acid catalyzed one-pot three-component synthesis of imidazoazines

Imidazoazines have been synthesized by a one-pot three-component condensation reaction of an aldehyde, a 2-aminoazine and an isocyanide in the presence of the cellulose sulfuric acid, as an effective bio-supported catalyst in excellent yields. The reaction work-up is simple and the catalyst can be easily separated from the product and reused in several times.     

Hyperreflexivity of bounded N-cocycle spaces of banach algebras

Let \(X\) and \(Y\) be Banach spaces, \(n\in \mathbb {N}\) , and \(B^n(X,Y)\) the space of bounded \(n\) -linear maps from \(X\times \ldots \times X\) ( \(n\) -times) into \(Y\) . The concept of hyperreflexivity has already been defined for subspaces of \(B(X,Y)\) , where \(X\) and \(Y\) are Banach spaces. We extend this concept to the subspaces of \(B^n(X,Y)\) , taking into account its \(n\) -linear structure. We then investigate when \(\mathcal {Z}^n(A,X)\) , the space of all bounded \(n\) -cocycles from a Banach algebra \(A\) into a Banach \(A\) -bimodule \(X\) , is hyperreflexive. Our approach is based on defining two notions related to a Banach algebra, namely the strong property \((\mathbb {B})\) and bounded local units, and then applying them to find uniform criterions under which \(\mathcal {Z}^n(A,X)\) is hyperreflexive. We also demonstrate that these criterions are satisfied in variety of examples including large classes of C \(^*\) -algebras and group algebras and thereby providing various examples of hyperreflexive \(n\) -cocyle spaces. One advantage of our approach is that not only we obtain the hyperreflexivity for bounded \(n\) -cocycle spaces in different cases but also our results generalize the earlier ones on the hyperreflexivity of bounded derivation spaces, i.e. when \(n=1\) , in the literature. Finally, we investigate the hereditary properties of the strong property \((\mathbb {B})\) and b.l.u. This allows us to come with more examples of bounded \(n\) -cocycle spaces which are hyperreflexive.     

Microwave and millimeter-wave losses in conventional optoelectronic devices

In this paper, microwave characteristics of conventional optoelectronic devices, with emphasis on devices with microstrip (MS) and coplanar waveguide (CPW) electrode structures, are obtained. This analysis is essential for any improvement in the structure of the conventional optoelectronic devices so as to obtain a high performance. Microwave loss is one of the important bandwidth limitation factors in microwave and millimeter-wave (mmW) optical devices. Different sources of loss including ohmic, dielectric and radiating loss in MS and CPW of conventional optical devices are analyzed and compared. The results show that the total microwave loss increases with frequency in conventional MS and CPW waveguides. Also, in traveling-wave optoelectronic devices, the bandwidth is limited in the optical part by effects such as the carrier transit time effect and in the microwave part by factors such as length of the devices in active and non-active sections. In addition, validation of the results in the paper is performed with published theoretical and/or measurement results.