bluuebunny/crossref_metadata_2025_split huggingface dataset:
Substituent-mediated quantum interference toward a giant single-molecule conductance variation
Authors: Zhou Yi-Fan , Chang Wen-Yan , Chen Jing-Zhe , Huang Jun-Ren , Fu Jia-Ying , Zhang Jin-Na , Pei Lin-Qi , Wang Ya-Hao , Jin Shan , Zhou Xiao-Shun 
Published: November 2021

Abstract
Quantum interference (QI) in single molecular junctions shows a promising perspective for realizing conceptual nanoelectronics. However, controlling and modulating the QI remains a big challenge. Herein, two-type substituents at different positions of meta-linked benzene, namely electron-donating methoxy (–OMe) and electron-withdrawing nitryl (–NO2), are designed and synthesized to investigate the substituent effects on QI. The calculated transmission coefficients T(E) indicates that –OMe and –NO2 could remove the antiresonance and destructive quantum interference (DQI)-induced transmission dips at position 2. –OMe could raise the antiresonance energy at position 4 while –NO2 groups removes the DQI features. For substituents at position 5, both of them are nonactive for tuning QI. The conductance measurements by scanning tunneling microscopy break junction show a good agreement with the theoretical prediction. More than two order of magnitude single-molecule conductance on/off ratio could be achieved at the different positions of –NO2 substituent groups at room temperature. The present work proves chemical substituents can be used for tuning QI features in single molecular junctions, which provides a feasible way toward realization of high-performance molecular devices.
A hybrid computational framework for the simulation of atmospheric pressure plasma jets: the importance of the gas flow model
Authors: Passaras Dimitrios , Amanatides Eleftherios , Kokkoris George 
Published: November 2021

Abstract
A hybrid computational framework, consisting of a detailed turbulence flow model, a global model, and a model for the calculation of the electron energy probability function, is developed to predict the density of plasma generated species along the axial direction of plasma jets. The framework is applied to an Ar/O2 plasma in a kINPen 09 device without a shielding gas. A reaction set of 764 reactions and 84 species is considered. The effect of different turbulence flow models, namely the detailed and high cost large eddy simulation (LES) model and the simple and low cost realizable k–ε model, on the densities of plasma generated species is investigated at different values of absorbed power. The effect is not severe on the density of the majority of the species, justified by the small differences in the inputs of the global model, i.e. the volume averaged axial velocity and density of air species (coming from the turbulence flow model). Nevertheless, the differences in the densities of O2(1Σg), O−, O2
−, O(1D), O, H, H2(r), H−, N2O(v), H7O3
+, H9O4
+, H15O7
+ and OH− are remarkably affected by the choice of the turbulence flow model and may reach an order of magnitude. The detailed LES model is a proper choice for Ar jets and this is reinforced by the comparison of the results of the framework with atomic oxygen experimental measurements along the axial direction of the jet: the use of the LES model leads to atomic oxygen density closer to the measured one compared to (the use of) the realizable k–ε model. Finally, an evaluation of the assumptions required for the use of global models in plasma jets is performed, demonstrating their validity for the case studied.
Passive Janus particles are self-propelled in active nematics
Authors: Loewe Benjamin , Shendruk Tyler N 
Published: November 2021

Abstract
While active systems possess notable potential to form the foundation of new classes of autonomous materials (Zhang et al 2021 Nat. Rev. Mater.
6 437), designing systems that can extract functional work from active surroundings has proven challenging. In this work, we extend these efforts to the realm of designed active liquid crystal/colloidal composites. We propose suspending colloidal particles with Janus anchoring conditions in an active nematic medium. These passive Janus particles become effectively self-propelled once immersed into an active nematic bath. The self-propulsion of passive Janus particles arises from the effective +1/2 topological charge their surface enforces on the surrounding active fluid. We analytically study their dynamics and the orientational dependence on the position of a companion −1/2 defect. We predict that at sufficiently small activity, the colloid and companion defect remain bound to each other, with the defect strongly orienting the colloid to propel either parallel or perpendicular to the nematic. At sufficiently high activity, we predict an unbinding of the colloid/defect pair. This work demonstrates how suspending engineered colloids in active liquid crystals may present a path to extracting activity to drive functionality.
Evaluation of tritium retention in plasma facing components during JET tritium operations
Authors: Widdowson Anna , Coad J Paul , Zayachuk Yevhen , Jepu Ionut , Alves Eduardo , Catarino Norberto , Corregidor Victoria , Mayer Matej , Krat Stepan , Likonen Jari , Mizohata Kenichiro , Rowley Chris , Zlobinski Miroslaw , Rubel Marek , Douai David , Heinola Kalle , Wauters Tom , Dittrich Laura , Moon Sunwoo , Petersson Per , Baron-Wiechec Aleksandra , Avotina Liga 
Published: November 2021

Abstract
An assessment of the tritium (T) inventory in plasma facing components (PFC) during JET T and deuterium-tritium (DT) operations is presented based on the most comprehensive ex situ fuel retention data set on JET PFCs from the 2015-2016 ILW3 operating period is presented. The global fuel retention is 4.19 × 1023 D atoms, 0.19% of injected fuel. The inner divertor remains the region of highest fuel retention (46.5%). The T inventory in PFCs at the end of JET operations is calculated as 7.48 × 1022 atoms and is informative for accountancy, clean-up efficacy and waste liability assessments. The T accumulation rate at the upper inner divertor during JET DT operations has been used to assess the requirements and frequency of operation of a new laser induced desorption diagnostic to be installed on JET for the final DT experiments in 2023.
First-principles study on B2 based XAl(X = Rh, Ru)compounds
Authors: Kars Durukan İlknur , Ciftci Yasemin Oztekin 
Published: November 2021

Abstract
In this study, to see pressure effects on optical, thermodynamic, structural, elastic, electronic properties, charge density, and phonon frequencies of the XAl (X:Rh, Ru) compounds in B2 structure, the first-principles methods were used. The ground-state properties of these compounds were determined and compared with experimental and theoretical data. High Young’s and shear modulus showed these compounds to be hard materials. The investigated compounds have ductile property according to the Paugh criterion and Poisson’s ratio calculated from elastic constants. The electronic band structure showed that these compounds have a metallic nature. Dynamic stability using phonon distribution curves was determined under pressure. The bond properties between Rh-Al and Ru-Al atoms were evaluated in detail by Mulliken Atomic Populations and charge density analysis. Also, the optical properties are examined in detail. We think that this theoretical work contributes greatly to engineering applications due to the electronic, thermodynamic, and optical behavior of XAl (X: Rh, Ru) compounds.
The effect of chemically treated all-cellulose composites (ACCs) with dodecyltriethoxysilane (DTES) solution on the structural-property relationship
Authors: Mat Salleh M. , Mohd Fauzi M. F. , Md Nor S. S. 
Published: November 2021

Abstract
Cellulose is the most abundant natural polymer on the Earth that is widely used in bio-based composites due to its high mechanical properties, availability and biodegradability. All-cellulose composites (ACCs) are known as a new class monocomponent of biocomposites due to both reinforcing and matrix phases that are based on cellulose. However, a technical challenge for ACCs is observed due to their propensity for high moisture absorption (water uptake), leading to the instability and deterioration of the mechanical properties. Therefore, this research focussed towards the improvement of the surface of ACCs in order to increase the resistance to water absorption. Prior to the characterisations, ACCs were chemically treated using dodecytriethoxysilane (DTES) coating solution by dip coating method. In this present study, the effects of two control factors: (i) DTES concentration (1.5, 7.5, and 12.5 vol%), and (ii) heating temperature (50, and 100 °C), were investigated on the ACCs. Upon completion of this treatment, three possible characterisations were conducted including of Fourier Transform Infrared (FTIR) spectroscopy analysis, scanning electron microscopy (SEM), and water absorption (WA) testing. Creation of polysiloxane layer was expected to reduce the tendency to absorb water in ACCs while being applied in the outdoor applications.
Statistical Optimization of Adsorption Processes for The Removal of Phenol by Activated Carbon Derived from Baobab Fruit Shell
Authors: Nedjai R , Kabbashi N A , Alam M Z , Al-Khatib M F R 
Published: November 2021

AbstractBaobab fruit shell (BFS) biomass was used as an alternative precursor for producing high surface area and microporous baobab fruit shell activated carbon (BFS-AC) by chemical activation using KOH. Scanning electron microscope (SEM) was performed for the characterization of baobab fruit shell activated carbon. The adsorption property of BFS-AC for the removal of phenol from aqueous solution was evaluated. The effect of key adsorption parameters such as the contact time (10-20 min), BFS-AC dose (2.5-3.5 g/L), pH (1-3), and agitation speed (150-250 rpm) were optimized using a response surface methodology (RSM) with faced centered central composite design (FCCCD). Consequently, a maximum adsorption capacity (196.86 mg/g) was achieved at 15 min of contact time, 2 of pH, 3 g/L of adsorbent dosage, and 250 rpm of agitation speed. The results reveal that BFS-AC has an efficient performance for the removal of phenol from aqueous media.
Enhancement of Indigenous Fungal Cellulase Production by Gamma Rays
Authors: Hidayati F L N , Sardjono  , Giyatmi  , Cahyanto M N 
Published: November 2021

Abstract
The increasing demand for cellulases causes the need for a high cellulase-producing microbe. Mutagenesis is an efficient way to produce a high-titer cellulase-producing strain. Mutagenesis using gamma rays irradiation has the advantage that it can cause a double strand break of DNA. Repair of double-strand break tends to has an error-prone repair that leads to the alteration of DNA sequence. The aim of this study was to screen high cellulase-producing indigenous fungal mutants produced by mutagenesis. Trichoderma sp. PK1J2 was subjected to gamma irradiation at 300 Gy. The mutants produced were screened using a plate medium containing cellulose as a sole carbon source. After staining with congo red, colonies with wider clear zones were grown in a liquid medium for four days, and the cellulase activities were analyzed. Mutant M8 produces endoglucanase, FPase, and β-glucosidase at 0.46 U/ml, 0.18 U/ml, and 1.10 U/ml, respectively, which were 90%, 50%, and 30% higher than those of the parental strain.
Progress in the detection and quantification of collagens: a review
Authors: Gameil A H M , Yusof F , Azmi A S , Mohamad Puad N I 
Published: November 2021

Abstract
Collagens are an important and ubiquitous family of proteins. They have many functions in the human body and similarly have found numerous, potent applications in various industries including the manufacture of biomaterials. The ever-increasing demand for collagen has made necessary the exploration of alternative sources such as bacterial collagen-like proteins which have a triple-helical domain of Gly-X-Y amino acid repeats. Detection and quantification of native collagens have been well-established. However, collagen-like proteins differ in their composition and do not have the unique abundance of hydroxyproline and hydroxylysine found in vertebrate collagens. Thus, this poses a problem in the detection and quantification of collagen-like proteins. This paper evaluates reports on the detection and quantification of collagens and collagen-like proteins. A systematic search of the PubMed database was conducted in May 2021, to which five additional papers were added. The 310 unique search results were then subjected to a screening and elimination process, at the end of which 22 papers were included in the study. The findings were summarized and presented in a table that highlights progress in this field. While novel methods have been developed for the detection and quantitation of collagens in general, mainly using enzyme digestion, hybridization, and fluorescence, there is a need for a rapid, one-step method that selectively and sensitively detects and quantitates collagen and collagen-like protein samples with ease.
Comparison Study Between Encapsulation of Acalypha indica Linn Extracts with Chitosan-PCL and Chitosan-OA
Authors: Johari M A , Azmi A S , Jamaluddin J , Hasham R , Chee C F , Ali F 
Published: November 2021

Abstract
Drug delivery is one of the major applications in the biodegradable polymer science. Chitosan is a non-toxic and naturally biodegradable polymer. It is soluble in acidic aqueous media and insoluble in higher pH media. Chitosan has been modified to improve its properties such as stability and the modified derivatives have been widely used in many applications especially for drug delivery. There are several kinds of chitosan modification. This study investigated the modification of chitosan with polyester-types of polymer and the fatty acidbased polymer. The aim of this study is to compare the formation encapsulation of chitosan-oleic acid conjugate (Ch-OA) and chitosan- polycaprolactone(PCL) copolymer for the encapsulation of Acalypha indica active compounds for drug delivery by using emulsion-solvent evaporation technique. The crude extracts have been extracted and the phytochemicals inside the crude extracts are less stable in nature. These active compounds need to be encapsulated to stabilize them and delivered well into the body system. As for conclusion, chitosan:PCL is able to form better encapsulation using this method.
Engineering of Marine-derived Antimicrobial Peptides (mAMPs) into Improved Anti-infective Drug Leads: A Mini-review
Authors: Sukmarini L 
Published: November 2021

Abstract
Marine-derived antimicrobial compounds possess chemical diversity varying from peptides, fatty acids to terpenes, alkaloids, and polyketides. These compounds, especially of peptide origin called antimicrobial peptides (AMPs), are present in the majority of marine organisms, including microbes (bacteria and fungi), invertebrates (molluscs, echinoderms, and sponges), vertebrates (fish and mammals), and plants (marine algae). They are defined by small molecular weight (less than 10 kDa), a net positive charge, and amphipathic structures. Moreover, due to their profound in vitro antimicrobial and cytotoxic activities and a low risk for resistance development, naturally occurring marine-derived AMPs (mAMPs) have been used as drug design templates for a large variety of semi-synthetic or synthetic AMPs, some of which have reached clinical trials. This mini-review aims to discuss AMPs from marine sources, mainly emphasizing the engineering of these peptides with improved pharmacological properties to develop drug candidates. Some selected recent examples of these engineered mAMPs as anti-infective drug leads are herein highlighted.
Reinforcement of Polylactic acid (PLA) bio-composite with lignin from oil palm empty fruit bunches (OPEFB) for 3D printing application
Authors: Pairon M S , Ali F , Anuar H , Ahmad F , Suhr J , Mirghani M E S 
Published: November 2021

AbstractPolylactic acid (PLA) has been used as an additive material in 3D printing due to its toxic-free and environmentally friendly property. Lignin with complex and branched chemical structures had been used as a filler to improve the mechanical strength of PLA. The availability of oil palm empty fruit bunches (OPEFB) in Malaysia had made this material a good source for lignin extraction. Thus, in this research, we aim to study the mechanical strength of PLA bio-composite material with reinforcement of lignin from OPEFB. The lignin was extracted by 1,4-dioxane with hydrochloric acid as a catalyst. The recovery of lignin from extraction solvent was done by precipitation. The lignin was successfully extracted from OPEFB with 9.04% of lignin extraction yield. The PLA/lignin bio-composite filament with 0.1% (w/w) lignin was performed by filament extruder and then used for 3D printing. The prepared sample in the form of filament and 3D printed material was characterized for mechanical strength and surface morphology. The Young’s modulus, ultimate strength and elongation at break of the PLA/lignin bio-composite sample had increased 11%, 7% and 10% respectively. After the filament was used for 3D printing, the reduction of mechanical strength had been observed. The morphology by scanning electron microscopy (SEM) confirmed the presence of lignin on the fracture surface of PLA bio-composite material. Apart from that, the interlayer adhesion had been observed in the 3D printed PLA/lignin bio-composite that caused the drop in mechanical strength of the material.
A Mini Review on the Antibacterial Activity of Roselle (Hibiscus sabdariffa L.) Phytochemicals
Authors: Prasetyoputri A , Rahmawati S I , Atikana A , Izzati F N , Hapsari Y , Septiana E , Bustanussalam  , Putra M Y 
Published: November 2021

Abstract
Roselle (Hibiscus sabdariffa L.) has been shown to have various bioactivities with therapeutic benefits. These bioactivities are owing to the different kinds of phytochemicals, which include anthocyanins, phenolic acids, and flavonoids. This mini review aims to summarize the reported antibacterial activity of roselle phytochemicals in the literature in the past decade (2011-2021). The results revealed that roselle extracts from various extraction methods were shown to have antibacterial activity against clinical isolates and food pathogens, including multidrug resistant bacteria. Furthermore, there is evidence that roselle extract showed potential synergy with antibiotics. Overall, phytochemicals in roselle have the potential as an antibacterial for different beneficial applications.
Simulation of biomass and municipal solid waste pellet gasification using Aspen Plus
Authors: Diallo A D D , Alkhatib M F R , Alam M Z , Mel M 
Published: November 2021

Abstract
The work deals with the simulation of biomass and municipal solid waste pellet gasification using Aspen Plus software. The effects of key parameters on the composition of the emitted gas are discussed, including gasification temperature, moisture content, and equivalence ratio. The sensitivity analysis was studied with the Aspen Plus Software, which includes FORTRAN modules. The simulation is validated using experimental results, which revealed that it was roughly correct. Using air as the gasification agent, the sensitivity analysis findings confirm higher temperatures promote syngas production with increased hydrogen and energy content. The simulation results demonstrated that CO2 concentration (3.95%) increases from 450°C to 600°C and then decreased drastically near 0.225kmol/hr. at 900°C. As the gasification temperature rises from 450°C to 900°C, the CO concentration rises and the H2: CO ratio falls. At 900°C, increasing the gasification temperature results in a product gas with more H2 (65%) and CO (12.43%), resulting in a higher calorific value, whereas the contents of CH4, CO2, and H2O followed an inverse correlation. CH4 decreased with temperature because of the formation of exothermic methane reactions. When the gasification process reaches 800°C, all components except CO2 become steady, and gasification reactions were achieved. The equivalence ratio (ER) ranged from 0.2 to 0.3. The gas produced by a gasifier is highly dependent on the ER value. The ER determines the gas quality, and it must be less than 1 to ensure that it gasifies the fuel rather than burnt. Moisture content was 10wt. %, this is an essential parameter for the optimum conditions during the gasification process. Moisture content determines the gas characteristics at the exit phase. The model predictions and calculated values are in good agreement.
Adsorption of Carbon Dioxide by Metal Organic Framework for Indoor Air Quality Enhancement
Authors: Chong K.C. , Lee S.S. , Lai S.O. , Thiam H.S. , Ho P.S. , Lau W.J. 
Published: November 2021

Abstract
Air pollution has become a severe environmental issue among millions of people around the globe. However, the risk of exposure to indoor air pollution is much higher than outdoor air pollution. The most effective way to improve indoor air quality (IAQ) by reducing the indoor CO2 content is by capturing and storing. There are several types of adsorbents used to capture CO2, namely physical adsorbents and chemical adsorbents. Metal-Organic Framework (MOF) is one of the recent interests arising physical adsorbents which possesses high adsorption capability. In this study, MOFs fabricated with different metals and organic ligands were used to evaluate their performance in CO2 adsorption under an enclosed office space. Magnesium, chromium, and copper metals were used as the main element in the MOF fabrication coupled with trimesic acid as an organic ligand. The MOFs’ morphologies generally illustrated that magnesium MOF exhibited a dispersed nanorod flask crystal, chromium MOF showed agglomeration crystal, whereas fine crystal rod was observed in copper MOF. The elemental analysis from EDX and XRD confirmed that the metals were successfully embedded with the organic ligand, which is similar to the literature studies. The CO2 gas adsorption study suggested that magnesium MOF fabricated with trimesic acid possess superior CO2 adsorption capability as the recorded CO2 concentration reduced from 960 ± 73 ppm to 895 ± 57 under 2 hours continuous sampling time. The CO2 adsorption study reveals that the magnesium MOF with trimesic acid ligand yields a promising result on indoor CO2 concentration reduction. This result suggested that the MOF possesses a great potential to be applied in the indoor air quality enhancement with the integration to the existing air purification and/or filtration system.
Control of Plant Growth by Monitoring Soil Moisture, Temperature and Humidity in Dry Climate
Authors: Madzhi N K , Nor Akhsan M A 
Published: November 2021

Abstract
Monitoring of environment parameter such as soil moisture, temperature and humidity are important parts of plant growth. This paper focused on the development of an instrumentation system and analysis on the effect of the water volume to the soil moisture, effect rate of soil moisture, temperature and humidity for an indoor greenhouse. Data were collected through two experiment. First experiment focused on effect volume of water to soil moisture. Soil hygrometer sensor used to measure soil moisture in real time. Five bottles contained different volume of water poured into soil which the soil is fixed to 200gram.Three different rate of soil moisture applied to plant and the data were analysed to determined relationship between soil moisture to the plant growth. It can be concluded that the rate of soil moisture does have effect on the stem diameter and leaves length based on the observations of the plant growth for three weeks.