Improvement of energy dissipative particle dynamics method to increase accuracy

In this article, dissipative particle dynamics with energy conservation eDPD is used for simulating hydrodynamic behavior and heat transfer of DPD particles in a two-dimensional channel with parallel planes. To this end, a Fortran programming code is developed and the results are presented as dimensionless velocity and temperature profiles on the cross section perpendicular to the flow direction inside the channel. For the indented geometry, thermal and dynamic boundary conditions have been considered. The dynamic boundary condition of solution domain in the flow’s direction is periodic, and for modeling the walls, freezing layers of DPD particles with Bounce-Back reflection has been used. For the thermal boundary condition, it is assumed that the wall temperature is constant and the temperature of each DPD particle in contact with the wall is the same as the wall temperature. In this article, for the first time, for modeling the walls four frozen layers with Bounce-Back reflection are used and the effect of particle exit on two and three-layers configurations is investigated. Furthermore, for the first time, modified velocity Verlet integration algorithm is improved by adding heat transfer equations. And considering λ?=?0.65 in the algorithm; the indented geometry is well simulated. In order to validate the results, first, the effect of regular and random initial distribution is compared. Furthermore, the results of wall alignment are compared with those obtained from CFD approach. In this paper, in addition to studying the effect of wall alignment and initial particle arrangement, the influence of the size of cells for averaging and the time steps in the output results are investigated.

     

Formation of PdNiZn thin film at oil‐water interface: XPS study and application as Suzuki‐Miyaura catalyst

Nanosheet of PdNiZn and nanosphere of PdNiZn/reduced‐graphene oxide (RGO) with sub‐3 nm spheres have been successfully synthesized through a facile oil‐water interfacial strategy. The morphology and composition of the films were determined by X‐ray diffraction (XRD), X‐ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), scanning electron microscopy (SEM), energy dispersive analysis of X‐ray (EDAX) and elemental mapping. In the present study, we have developed a method to minimize the usage of precious Pd element. Due to the special structure and intermetallic synergies, the PdNiZn and PdNiZn/RGO nanoalloys exhibited enhanced catalytic activity and durability relative to Pd nanoparticles in Suzuki‐Miyaura C‐C cross‐coupling reaction. Compared to classical cross‐coupling reactions, this method has the advantages of a green solvent, short reaction times, low catalyst loading, high yields and reusability of the catalysts.     

Measuring persistence in a stationary time series using the complex network theory

A growing interest exists currently in the analysis of time series by the complex network theory. Here we present a simple and quick way for mapping time series to complex networks. Using a simple rule allows us to transform time series into a textual sequence then we divide it into words with fixed size. Distinct words are nodes of the network, and we have complete control on the network scale by adjusting the word size. Two nodes are linked if their associated words co-occur in sequence. We show that the network topological measures quantify the persistence and the long range correlations in fractional Brownian processes. For a particular word size we assume some relations between the topological measures and the Hurst exponent which characterised the persistence in fractional Brownian processes.     

A Novel Strategy for Determination of Paracetamol in the Presence of Morphine Using a Carbon Paste Electrode Modified with CdO Nanoparticles and Ionic Liquids

A voltammetric sensor for determination of paracetamol in the presence of morphine is described for the first time. The synthesized CdO nanoparticles were characterized with different methods such as scanning electron microscopy (SEM) and X‐ray diffraction (XRD). The paracetamol and morphine peaks are separated ca. 0.37 and 0.65 V, respectively; hence paracetamol can be analysed in the presence of morphine and more than 21 times of the current excess of paracetamol. The detection limits for paracetamol and morphine were 0.07 and 0.1 μM, respectively. The sensor has been successfully applied for the assay of the above compounds in real samples.     

Quantum Watermarking Using Entanglement Swapping

Digital watermarking is the process of embedding information into a digital signal in a way that is difficult to remove. In this article a secure quantum watermarking using entanglement swapping is proposed. Here the entanglement swapping is employed to build up a hidden layer of secure message under the conventional first layer of secure information sequence. In this protocol by insuring the security of transmission of the first layer of information sequence the security of the hidden secret messages is also proved to be reliable regardless of whether the hidden channel has been detected or not.     

Develop dissipative particle dynamics method to study the fluid flow and heat transfer of Ar and O2 flows in the micro- and nanochannels with precise atomic arrangement versus molecular dynamics approach

Fluid atomic behavior is an important factor for industrial applications. Computer simulations based on simple models predict Poiseuille flow for these atomic structures with the presence of external force. In this work, we describe the dynamical properties of Ar and O₂ flows with precise atomic arrangement via dissipative particle dynamics (DPD) and molecular dynamics (MD) simulation approaches. In these methods, each model is represented by using Large-scale Atomic/Molecular Massively Parallel Simulator package. Simulation results show that maximum rate for velocity of Ar flow in platinum and copper microchannels is 0.100 (unit less)/0.091 Å ps^?1 and 0.121 (unit less)/0.105 Å ps^?1 by using DPD/MD approach. This atomic parameter changes to 0.111 (unit less)/0.102 Å ps^?1 and 0.125 (unit less)/0.108 Å ps^?1 for O₂ fluid with mentioned approaches. By decreasing the microchannel size, the maximum rate of velocity reaches to 0.101 (unit less)/0.099 Å ps^?1 and maximum temperature rate decreases to 485 (unit less)/440 K with DPD/MD approaches. These calculated parameters can be used in industrial application designing for some processes such as heat transfer in structures. It was seen that the developed DPD approach was able to simulate the fluid flow and heat transfer of various types of fluids at micro- and nanoscales with suitable accuracy versus MD.

     

N-Protection of amines using pyridinium 2, 2, 2-trifluoroacetate ionic liquid as an efficient and reusable catalyst

A simple, green, and efficient method for the N-tert-butoxycarbonylation of amines by pyridinium 2,2,2- trifluoroacetate （[Py][OTf]） as an efficient and reusable catalyst is reported. In general, electron donating groups on aryl group give rise to the higher yields than electron withdrawing groups. Clean reaction, short reaction times, high yields, reusability of catalyst, and easy preparation of it are some advantages of this work.     

The Effect of Arg on the Structure Perturbation and Chaperone Activity of α-Crystallin in the Presence of the Crowding Agent,Dextran

α-Crystallin is a protein that is expressed at high levels in all vertebrate eye lenses. It has a molecular weight of 20 kDa and is composed of two subunits: αA and αB. α-Crystallin is a member of the small heat shock protein (sHsps) family that has been shown to prevent protein aggregation. Small molecules are organic compounds that have low molecular weight (<800 Da). Arginin (Arg) is a small molecule and has been shown to prevent protein aggregation through interaction with partially folded intermediates. In this study, the effect of Arg on the chaperone activity of α-crystallin in the presence of dextran, as a crowding agent, against ordered and disordered aggregation of different target proteins (α-lactalbumin, ovotransferrin, and catalase) has been investigated. The experiments were done using visible absorption spectroscopy, ThT-binding assay, fluorescence spectroscopy, and CD spectroscopy. The results showed that in amorphous aggregation and amyloid fibril formation, both in the presence and absence of dextran, Arg had a positive effect on the chaperone action of α-crystallin. However, in the presence of dextran, the effect of Arg on the chaperone ability of α-crystallin was less than in its absence. Thus, our result suggests that crowding interior media decreases the positive effect of Arg on the chaperone ability of α-crystallin. This is a very important issue, since we are trying to find a mechanism to protect living cells against the toxic effect of protein aggregation.     

A new method for the synthesis of amides from imines

An efficient and straightforward method for the synthesis of amides by the reaction of imines and anhydrides in the presence of Et₃SiH/Zn is reported. Mild reaction conditions, good yields of products, short reaction times, and operational simplicity are advantages of this procedure.