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.     

Performance enhancement of thin‐film composite membranes in water desalination process by wood sawdust

In this study, polysulfone/wood sawdust (PSf/WSD) mixed matrix membrane (MMM) was prepared as a novel substrate layer of thin‐film composite (TFC) membrane in water desalination. The main aim was to evaluate how different amounts of WSD (0‐5 wt%) and PSf concentrations (12‐16 wt%) in the porous substrate affect the properties of the final TFC membranes in the separation of organic and inorganic compounds. Morphological and wettability studies demonstrated that the addition of small amount of WSD (less than or equal to 1 wt%) in the casting solution resulted in more porous but similar hydrophobic substrates, while high loading (greater than or equal to 2 wt%) of WSD not only changed the substrate wettability and morphology but also increased and decreased the swelling and mechanical properties of substrate layer. Therefore, PA layer formed thereon displayed extensively varying film morphology, interfacial properties, and separation performance. Based on approximately stable permeate flux (ASPF) and apparent salt rejection efficiency (ASRE), the best TFC membrane was prepared over the substrate with 12 to 14 wt% of PSf and around 0.5 to 1 wt% of WSD. Although notable improvements in permeate flux were obtained by adding a small amount of sawdust, the results clearly indicate that the salt rejection mechanism of TFC membrane was different from the glycerin rejection mechanism. Furthermore, durability results of TFC membranes showed that in continuous operation for 30 days, TFC‐14/0.5 and TFC‐14/01 have the maximum plateau levels of stable permeate flux and salt rejection among the all TFC membranes.     

A Genetically Encoded,Phage‐Displayed Cyclic‐Peptide Library

Superior to linear peptides in biological activities, cyclic peptides are considered to have great potential as therapeutic agents. To identify cyclic‐peptide ligands for therapeutic targets, phage‐displayed peptide libraries in which cyclization is achieved by the covalent conjugation of cysteines have been widely used. To resolve drawbacks related to cysteine conjugation, we have invented a phage‐display technique in which its displayed peptides are cyclized through a proximity‐driven Michael addition reaction between a cysteine and an amber‐codon‐encoded N^?‐acryloyl‐lysine (AcrK). Using a randomized 6‐mer library in which peptides were cyclized at two ends through a cysteine–AcrK linker, we demonstrated the successful selection of potent ligands for TEV protease and HDAC8. All selected cyclic peptide ligands showed 4‐ to 6‐fold stronger affinity to their protein targets than their linear counterparts. We believe this approach will find broad applications in drug discovery.     

Experimental and Numerical Study of Structural Identification Using Non-Linear Resonant Decay Method

One of the practical approaches in identifying structures is the non-linear resonant decay method which identifies a non-linear dynamic system utilizing a model based on linear modal space containing the underlying linear system and a small number of extra terms that exhibit the non-linear effects. In this paper, the method is illustrated in a simulated system and an experimental structure. The main objective of the non-linear resonant decay method is to identify the non-linear dynamic systems based on the use of a multi-shaker excitation using appropriated excitation which is obtained from the force appropriation approach. The experimental application of the method is indicated to provide suitable estimates of modal parameters for the identification of non-linear models of structures.     

The influence of acceleration and deceleration on shock wave movement on and around aerofoils in transonic flight

This paper examines the shock wave dynamics of a biconvex aerofoil in transonic flight during acceleration and retardation. The aerofoil has a cord length of 1 m and air at infinity is at 101.325 kPa and 300 K. Using Fluent as the CFD software, constant velocity (steady state) simulations were conducted at transonic Mach numbers. The aerofoil was then accelerated at 1041m/s² (106 g), starting at Mach 0.1, and decelerated at −1041m/s², starting at Mach 1.6, through the same range of Mach numbers using time-dependent (unsteady) simulations. Significant differences were found in the transonic region between the steady and the unsteady aerodynamic forces. Analysis of the flow field in this region showed that acceleration-dependent variations in the position of the shock wave on the surfaces of the aerofoil were the main reason for this. As very high accelerations were used in order to emphasize differences, which do not have many practical applications, simulations using accelerations lower than 9 g were also conducted in order to confirm the results. The acceleration-dependent behaviour of other shock waves around the aerofoil, such as the bow shock in front of the aerofoil and the trailing wave were also examined. The trailing wave followed behind the aerofoil changing position with different accelerations at the same Mach number.      

On thermoelastic fields of a multi-phase inhomogeneity system with perfectly/imperfectly bonded interfaces

The stress fields of cylindrical and spherical multi-phase inhomogeneity systems with perfect or imperfect interfaces under uniform thermal and far-field mechanical loading conditions are investigated by use of the Boussinesq displacement potentials. The radius of the core inhomogeneity and the thickness of its surrounding coatings are arbitrary. The discontinuities in the tangential and normal components of the displacement at the imperfect interfaces are assumed to be proportional to the associated tractions. In this work, for the problems where the phases of the inhomogeneity system are homogeneous, the exact closed-form thermo-elastic solutions are presented. These solutions along with a systematic numerical methodology are utilized to solve various problems of physical importance, where the constituent phases of the inhomogeneity system may be made of a number of different functionally graded (FG) and homogeneous materials, and each interface may have a perfect or imperfect boundary condition, as desired. Also, the effect of the interfacial sliding and debonding on the stress field and elastic energy of an FG-coated inhomogeneity is examined.     

Numerical calculation of air entrainment rates due to intake vortices

In the present study, a numerical investigation was performed to estimate air entrainment rates due to intake vortices in different hydraulic conditions. The numerical model was verified with the experimental data. The agreement between numerical and experimental results for air entrainment rates and circulation was good. Regarding formed funnel shape flow pattern in the reservoir towards the horizontal intake, its boundaries at presence of vortices were analyzed. By considering the minimum air entrainment ratio as a new approach, critical submergence was also calculated numerically. Results showed that allowing minimum air entrainment ratio of β = 1 × 10^?5 can cause critical submergence decreases at least about 12%. Moreover, turbulence analysis and discussion were performed in the presence of vortex at the intake. This numerical simulation may be helpful to make a deeper understanding in determining the amount of entrained air and turbulence analysis in the presence of vortex and the critical submergence at horizontal intakes.     

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.     

Effect of phosphatidylserine content on the partition coefficients of diazepam and flurazepam between phosphatidylcholine-phosphatidylserine bilayer of small unilamellar vesicles and water studied by second derivative spectrophotometry

The affinity of the psychotropic benzodiazepine drugs diazepam (DZ) and flurazepam (FZ) to phosphatidylserine (PS) was examined since PS is abundantly contained in brain membranes. The effect of PS content on the partition coefficients (K(p)s) of these drugs between phosphatidylcholine (PC)-PS bilayer membranes of small unilamellar vesicles (SUV) and water was measured using second derivative spectrophotometry. The second derivative spectra of DZ and FZ measured in the solutions containing various amounts of PC-PS SUV clearly showed derivative isosbestic points and a distinct derivative intensity change depending on the amount of the SUV added. The derivative intensity differences (AD) of the drugs before and after addition of the SUV suspension were measured at a specific wavelength. Using the AD values, the Kp values were calculated and obtained with relative standard deviation of below 10%. The Kp values of both drugs increased according to the PS content in the PS-PC bilayer membranes of the SUV proving that both have higher affinity to the PC-PS bilayer membranes than to PC membranes. The effect was much larger for FZ, i.e., the Kp value of FZ at 30 mol% PS content increased to about five times the value for the PC SUV. This can be explained by the fact that at the experimental pH of 7.4, 80% of FZ molecules are in a cationic form (pKa=8.1), so that these molecules are highly accessible to the negatively charged PS molecules. The results support the rapid and high distribution of DZ and FZ in the central nervous system after their administration.     

Reconstruction of attosecond pulse trains using an adiabatic phase expansion

We propose a new method to reconstruct the electric field of attosecond pulse trains. The phase of the high-order harmonic emission electric field is Taylor expanded around the maximum of the laser pulse envelope in the time domain and around the central harmonic in the frequency domain. Experimental measurements allow us to determine the coefficients of this expansion and to characterize the radiation with attosecond accuracy over a femtosecond time scale. The method gives access to pulse-to-pulse variations along the train, including the timing, the chirp, and the attosecond carrier envelope phase.