Miracle-dz/UniFAR-FTUs huggingface dataset:
Bridged polysilsesquioxane xerogels containing amine- and thiol-groups: structural properties as a function of synthesis conditions

Aminoand thiolfunctionalized polysilsesquioxanes were obtained by hydrolytic polycondensation of 1,2-bis(triethoxysilyl)ethane or 1,4bis(triethoxysilyl)benzene and trifunctional silane bearing amineor thiolgroups in the presence of a fluoride-ion catalyst in an ethanol solution. All the xerogels obtained have a porous structure (500-1000 m 2 /g) and a high content of functional groups (1.2-2.8 mmol/g). AFM data show that xerogels are formed by aggregation of spherical primary particles. The main factors influencing structural characteristics of these materials are: the nature of the functional group, the spacer flexibility, and in some cases – the ratio of reacting alkoxysilanes.
Ionic Discotic Liquid Crystals

Ionic discotic liquid crystals are salts of discotic liquid crystals that may display lyotropic and thermotropic mesomorphism. Columnar structures of π-π stacking ionic discotic liquid crystals function not only as anisotropic organic semiconductors, similar to their neutral analogues, but they may also efficiently conduct ions. This combination of electronic and ionic conduction is only one of several unique properties that these materials may display, but their systematic investigation has been limited because of their often complex synthesis, purification, and characterization. However, a comprehensive account of existing reports on ionic discotic liquid crystals is not straightforward, despite their relatively small number, because publications are scattered across different areas of research, such as liquid crystals, ionic liquids, and ionic self-assembly. This review intends to provide a concise but comprehensive overview of the published work on ionic discotic liquid crystals and related compounds and is expected to stimulate further exploration. Highlighted in this review is the mesomorphism of ionic discotic liquid crystals and its dependence on structural changes, which is also the focus of most reported studies. Particular attention was given to the dependence of mesomorphism on the location and types of the charged groups as these are parameters unique to these compounds. Also described are electronic, optical, and other properties of these materials if reported.
Theory of Defect Dynamics in Graphene

The experimental discovery of graphene (single monolayers of graphite) (Novoselov et al, 2004; 2005) and its extraordinary properties due to the Dirac-like spectrum of its charge carriers have fostered an enormous literature reviewed by a number of authors (Castro Neto et al., 2009; Geim & Novoselov, 2007; Geim, 2009; Vozmediano et al., 2010). The electronic, chemical, thermal and mechanical properties of graphene are exceptionally sensitive to lattice imperfections (Castro Neto et al., 2009; Geim & Novoselov, 2007). These defects and even the ripples that always cover suspended graphene sheets (Fasolino et al., 2007; Meyer et al., 2007) induce pseudo-magnetic gauge fields (Vozmediano et al., 2010) and have given rise to the notion of strain engineering (Guinea et al., 2009). Thus the study of defects and ripples in graphene is crucial and it has generated important experimental work (Coleman et al., 2008; Gomez-Navarro et al., 2010; Meyer et al., 2008; Wang et al., 2008). Real time observation of defect dynamics is possible using Transmission Electron Microscopes (TEM) corrected for aberration that have single atom resolution (Meyer et al., 2008). In these studies, defects are induced by irradiation and their evolution is observed in a time scale of seconds (Meyer et al., 2008), much longer than sub-picosecond time scales typical of sound propagation in a primitive cell. The graphene lattice is hexagonal and defects appear in different forms: pentagon-heptagon (5-7) pairs, Stone-Wales (SW) defects (two adjacent pentagon-heptagon pairs in which the heptagons share one side, denoted in short as 5-7-7-5 defects) (Meyer et al., 2008), pentagon-octagon-pentagon (5-8-5) divacancies (Coleman et al., 2008), asymmetric vacancies (nonagon-pentagon or 9-5 pairs) and more complicated groupings such as 5-7-7-5 and 7-5-5-7 adjacent pairs or defects comprising three pentagons, three heptagons and one hexagon (Meyer et al., 2008). In other two dimensional (two-dimensional) crystals such as Boron Nitride (hBN) symmetric vacancies in which one atom is missing have been observed (Meyer et al., 2009). On the long time scale of seconds and for unstressed graphene, Stone-Wales defects are unstable: their two pentagon-heptagon pairs glide towards each other and annihilate, and the same occurs to defects comprising three pentagons, three heptagons and one hexagon, whereas 5-7-7-5 and 7-5-5-7 adjacent pairs remain stable (Meyer et al., 2008). In stressed graphene oxide samples, SW defects split into their component 5-7 pairs which then move apart (Gomez-Navarro et al., 2010). While most theoretical studies on the influence of defects in electronic properties assume a given defect configuration and then proceed to 9
FAST CHARGING STRATEGY FOR LITHIUM ION BATTERY

In this paper, an advanced charging strategy for improving the charging performance of the Li-ion polymer battery is proposed, which is based on the battery characteristic. Simulation results show that the proposed charging current pattern can improve the charging speed of battery in comparison with the standard CCCV (constant current constant voltage) charging strategy and the pulse-charging strategy.
Power Share-Blockchain Management System and P2P Energy Trading

Blockchain is a technology that could innovate the energy sector since it can manage, store and certify data with no need for an external service provider. Power Share combines the use of an Eco-Feedback system with Blockchain technology, allowing the users to sell and buy energy from their neighbours at better rates, instead of selling the energy to normal energy operators, challenging this way the current energy supply system and making the market more competitive. Connecting local prosumers and consumers also helps reduce the system’s costs and improve grid stability through better management of the supply. This solution consists on the implementation of a better performing and more efficient blockchain technology, based on Hyperledger Fabric, and the updating of the previously developed android app to work with the new environment.
Off‐lattice Monte Carlo simulations of polymer melts confined between two plates

In this paper, we present the results of Monte Carlo simulations of the static properties of polymer melts confined between hard walls. The simulations are conducted in the canonical ensemble with a method that is a combination of reptation and crankshaft motions. 1250 polymer chains each comprising of 100 connected beads are placed in a box which allows for the simulation of a typical polymer melt confined between two hard plates at a separation of 51 bead diameters. Noncovalently bonded beads are assumed to interact with an empirical 6‐12 Lennard‐Jones potential which has parameters chosen to simulate a polyethylene melt at 400 K. From the analysis of the simulation results we show the existence of two relevant length scales in the problem. Single‐chain statistics are perturbed by the wall, and this effect is screened out only after one proceeds to a distance comparable to twice the unperturbed radius of gyration of the polymer chain. However, many‐chain statistics, i.e., packing and orientation of chai.
Trap‐induced photoconductivity in semi‐insulating GaAs

Photoconductivity of semi‐insulating gallium arsenide illuminated with monochromatic photons in the 0.7–1.8 eV range has been studied. It has been found that photoconductivity strongly depends on the occupancy of deep traps present in the material, so that the photoconductivity measured for the full trap regime is several orders of magnitude larger than one taken when the traps are empty. By selective emptying or filling of traps it was possible to identify the contribution of each particular trap to the photoconductivity enhancement in different temperature intervals.
Photoredox catalysis by [Ru(bpy)3]2+ to trigger transformations of organic molecules. Organic synthesis using visible-light photocatalysis and its 20th century roots

Reactions triggered by light constitute a treasure trove of unique synthetic methods that are available to chemists. Photoinduced redox processes using visible light in conjunction with sensitizing dyes offer a great variety of catalytic transformations useful in the realm of organic synthesis. The recent literature amply shows that this preparative toolbox is expanding substantially. This review discusses historical and contemporary work in the area of photoredox catalysis with [Ru(bpy)3]2+. Elegant examples from the most recent literature document the importance of this fast developing area of research. The photoredox chemistry has also emerged as a promising bond-making and bond-breaking tool for chemical biology and materials chemistry. A review with 96 references.
Adsorption and Organization of the Organic Radical 3-Carboxyproxyl on a Cu(110) Surface: A Combined STM, RAIRS, and DFT Study

We report on a combined experimental and theoretical study of the adsorption of the paramagnetic organic radical 2,2,5,5-tetramethyl-3-carboxypyrrolidine nitroxide (3-carboxyproxyl, 3CP) on a Cu(110) surface. Information from scanning tunneling microscopy (STM), reflection absorption infrared spectroscopy, and periodic density functional theory (DFT) calculations reveals important insights into the nature of the molecule−metal interface. We find that the molecule is robustly anchored to the surface via the formation of two Cu−O bonds between the carboxylate functionality and specific short-bridge adsorption sites on the Cu(110) surface. The adsorbed organic radicals appear in STM as discrete entities on the surface and can be imaged with submolecular resolution. We observe a tendency for local 2D ordering. Importantly, 3CP molecules adopt a preferred site, dictated by the strong interaction of the carboxylate groups and the steric repulsion of the methyl groups with the surface which orient the molecular .
Simulation of multimode interference couplers with deep rib structure and tunable power splitting ratio

The multimode interference (MMI) couplers, which operate at 1.55 microns in deep rib InGaAsP/ InP waveguide with large lateral confinement and tunable power splitting ratios, are of high interest in integrated optics. The gold contacts are applied on the top of waveguides where tuning is desired and the plasma effect will lead to negative refractive index change. The three-dimensional (3D) finite difference beam propagation method (FD-BPM) is used to model the tunable MMI couplers. The length of a 2×2 overlap-MMI is determined by FD-BPM, so the longitudinal position of tuning spots is obtained. The position of gold contacts with two types, the edge-pads or center-pad, are also determined. In our design, the length of MMI is 180 microns. If the width of pads is 50 micros and the refractive index is tuned from 0 to -0.027, the power ratio is tuned from50:50 to maximums 88.5:11.4. For deep rib structure, the effective index (EI) method can not be used to simplify the 3D waveguide to plane waveguide because its lower precision, and then the direct 3D FD-BPM simulation is necessary for the design of 3D MMI couplers.
A three-dimensional dissipative map modeling type-II intermittency

A three-dimensional Poincare map model for type-II intermittency is proposed. The purpose is to describe this transition in minimal dimension which in turn affects the degree of structural stability of the scenario. This scenario is understood in terms of the interaction of a local subcritical Hopf bifurcation and a global homoclinic bifurcation. The Pomeau-Manneville picture is revisited in order to account for the one-dimensional homoclinic reinjection process. The distribution of the lengths of the laminar episodes is investigated and numerical results are shown to corroborate the theoretical predictions. The influence of noise on type-II intermittency is discussed. The difference between additive and multiplicative noise is emphasized Pour decrire la transition vers le chaos par intermittence de type II, nous proposons une application de Poincare modele a trois dimensions qui rend compte de l'interaction entre une bifurcation locale de Hopf souscritique et une bifurcation globale homocline. Une telle description, parce qu'elle se veut de dimension minimale, affecte le degre de stabilite structurelle de ce scenario et necessite l'adaptation du formalisme de Pomeau-Manneville au cas d'un mecanisme de reinjection homocline unidimensionnel. Nous presentons les resultats de simulations numeriques qui confirment les predictions theoriques et ce aussi bien pour les distributions statistiques des longueurs des plages laminaires que pour la divergence en 1/f Δ des spectres de puissance au voisinage du seuil de transition. Nous discutons ensuite l'influence d'un bruit aleatoire sur le scenario d'intermittence de type II en distinguant les cas de bruits additifs et multiplicatifs
1-Allyl-3-methylimidazolium chloride room temperature ionic liquid: A new and powerful nonderivatizing solvent for cellulose

A new and highly efficient direct solvent, 1-allyl-3-methylimidazolium chloride (AMIMCl), has been used for the dissolution and regeneration of cellulose. The cellulose samples without any pretreatment were readily dissolved in AMIMCl. The regenerated cellulose materials prepared by coagulation in water exhibited a good mechanical property. Because of its thermostable and nonvolatile nature, AMIMCl was easily recycled. Therefore, a novel and nonpolluting process for the manufacture of regenerated cellulose materials using AMIMCl has been developed in this work.
Benzyl Alcohol Selective Oxidation via In-situ Generated Oxidants

Benzyl alcohol oxidation has been carried out through the in situ generation of oxidative species originated from the interaction of an atmosphere of hydrogen and oxygen gases diluted in carbon dioxide, a solution of benzyl alcohol and a catalyst composed of supported gold and palladium nanoparticles. For the selection of the reaction conditions they were taken into account both those used for the direct synthesis of hydrogen peroxide and those used for the benzyl alcohol oxidation. The idea behind this choice was that a compromise is required which could satisfy both the reaction requirements. It has been demonstrated that the reaction proceeds through a radical mechanism, as the addition of quenchers for specific radicals formation suppressed conversion. Optimum conversion and selectivity towards benzaldehyde have been observed when carrying out the reaction with benzyl alcohol using methanol as solvent, as this promotes high hydrogen peroxide synthesis rates and also allows the breaking down of the hydrogen peroxide into oxidative radical species. Testing the benzyl alcohol in situ oxidation in flow conditions has revealed that the benzyl alcohol conversion is inversely proportional to the residence time of the substrate with the fixed catalyst bed, moreover the in situ oxidation reaction has appeared to be limited by the hydrogen mass transfer which by generation of peroxide species increases the substrate conversion up to a maximum value. However, at the same time, the presence of hydrogen in the system may originate side reactions that are in competition with the selective oxidation of benzyl alcohol to benzaldehyde.
Internal Conversion and Vibronic Relaxation from Higher Excited Electronic State of Porphyrins: Femtosecond Fluorescence Dynamics Studies

To elucidate the dynamics and mechanisms of radiationless transitions from higher excited electronic states as well as the ultrafast intramolecular vibronic relaxation in porphyrin derivatives, we have studied the fluorescence dynamics of Zn-tetraphenylporphyrin (ZnTPP) and Zn-diphenylporphyrin derivatives (ZnDPP) in fs−ps time regimes by means of fluorescence up-conversion technique. Detailed measurements on ZnTPP in ethanol have demonstrated fluorescence dynamics over the whole spectral range from 430 to 620 nm when excited to the S2 state. The time constant (∼2.3 ps) of the single-exponential decay of S2 fluorescence around 430 nm agreed with that of the single-exponential rise of S1 fluorescence around 600 nm (wavelength of 0−0 transition in the stationary spectrum), indicating that the relaxation by the ultrafast vibronic redistribution immediately after S2 → S1 internal conversion mainly gives lower vibronic states near the bottom of the S1 state. However, we have observed the dynamics of weak hot f.
Bonding properties and bulk modulus of M4AlC3 (M = V, Nb, and Ta) studied by first‐principles calculations

We have investigated the bonding properties and bulk modulus of M4AlC3 (M = V, Nb, and Ta) by first‐principles calculations. The calculated cohesive energy indicates the enhancement of bond strength of M4AlC3 as V is replaced by Nb and subsequently by Ta. This conclusion was further confirmed by the analysis of density of states of M4AlC3. The bulk modulus of M4AlC3 is found to be proportional to its corresponding binary compound MC. The hardness of M4AlC3 was discussed based on the relationship between the bulk modulus and hardness. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Analisis Cyber Bullying Berbasis Teknik Netralisasi (Techniques of Neutralization) melalui Smartphone pada Pelajar SMA di Pesanggrahan, Jakarta

Penelitian ini memfokusan kajiannya pada analisis cyber bullying berbasis teknik netralisasi (techniques of neutralization) melalui smartphone pada pelajar SMA di Pesanggrahan, Jakarta. Cyber bullying melalui smartphone seringkali tidak dianggap sebagai bentuk kejahatan atau penyimpangan sosial. Pemakluman terhadap cyber bullying memiliki keterkaitan dengan ragam tipe teknik netralisasi. Oleh karena itu, identifikasi masalah meliputi perilaku cyber bullying dan tipe teknik netralisasi yang melibatkan pelaku, korban, dan saksi. Tujuan penelitian ini untuk menganalisis proses cyber bullying berbasis teknik netralisasi melalui smartphone dan menggambarkan cyber bullying secara umum di masyarakat. Indikator penelitian mencakup pengguna dan pengakses, materi berkonten cyber bullying, dan klasifikasi tipe teknik netralisasi. Tahapan penelitian ini merupakan rangkaian proses yang mencakup pengamatan awal, perumusan masalah penelitian, penetapan lokasi penelitian, penyusunan instrumen pengumpulan data primer, survei lapangan, analisis data, dan penarikan kesimpulan. Tahapan pengamatan awal dilaksanakan melalui observasi dan kajian kepustakaan. Hasil pengamatan awal berupa pemetaan kondisi SMA di Pesanggrahan Jakarta, permasalahan yang dihadapi masyarakat muda, kekinian medium dan pola interaksi di antara generasi muda di SMA di Pesanggrahan Jakarta. Survei lapangan dilakukan menggunakan teknik observasi partisipasif, wawancara terstruktur, dan focus group discussion (FGD). Analisis data dilakukan melalui teknik analisis diskursus dan konten. Penelitian ini akan berlangsung selama 1 tahun (12 bulan). Luaran utama yaitu luaran wajib berupa publikasi ilmiah dalam jurnal nasional tidak terakreditasi.
Specific binding of human SRY (Sex-Determining Region Y) to DNA adducts of the anticancer drug cisplatin

cis-Diamminedichloroplatinum(II) (cis-DDP or cisplatin) is a widely used anticancer drug that is most effective against tumors of the testis. Although cisplatin is believed to mediate its cytotoxicity through the formation of DNA adducts, the precise biochemical mechanisms underlying its antitumor activity and selectivity for testicular tumors remain elusive. Of significance are high mobility group (HMG)-domain and other proteins that bind specifically to DNA modified with cisplatin, but not to DNA adducts of the clinically ineffective isomer transDDP. The work in this dissertation examined the interaction of the testis-specific HMG-domain protein human SRY (Sex-Determining Region Y) with cisplatin-modified DNA. The full-length hSRY protein and its HMG domain region alone were expressed in Escherichia coli and purified to homogeneity. The affinities and specificities of full-length hSRY and the hSRY-HMG domain for a 20 bp DNA probe containing a single cis-[Pt(NH3)2{d(GpG)-N7(1),-N7(2)}] intrastrand cross-link were determined in electrophoretic mobility shift assays. Full-length hSRY bound to the 1,2-d(GpG) cisplatin adduct with a Kd(~pp) of 120 ±10 nM and exhibited a 20-fold specificity over unmodified DNA. The HMG domain of hSRY was sufficient for this interaction. The hSRY-HMG domain recognized the 1,2-d(GpG) intrastrand cross-link with higher affinity (Kd4,) = 4 ±0.7 nM) but with lower specificity (5-fold) compared to the full-length protein. The affinities of full-length hSRY and the hSRY-HMG domain for a single cisplatin-DNA adduct were comparable to those for the putative hSRY target sequence AACAAAG (Kd(~pp) (hSRY) = 15 ± 3 nM; K(,pp) (hSRY-HMG domain) = 3 ± 0.4 nM). These data suggest that cisplatin-DNA adducts may compete with specific DNA sequences in vivo for the binding of human SRY. A possible role for this testis-specific protein in the cytotoxicity and organotropic specificity of cisplatin for testicular tumors is proposed. hSRY, in combination with other testis-expressed HMG-domain proteins, could act to shield cisplatin-DNA adducts from the DNA repair machinery of the cell, allowing the lesions to persist to exert their cytotoxic effects. Alternately, if hSRY has a critical function in the growing tumor cell, titration away from its natural interaction site might lead to cell death. Thesis supervisor: Professor John M. Essigmann Title: Professor of Chemistry and Toxicology
PEMANFAATAN PERASAN BUAH KEPEL (Stelechocarpus burahol (Blume) Hook & Thomson) SEBAGAI ANTISEPTIK LUKA

Fruit of kepel known contain of saponin and flavonoid, fruit of kepel is a plant that has antibacterial and antiinflamation activity. This research purposed for made juice of fruit kepel and test of open wound healing process activity. Juice of fruit kepel is made with variety of concentration, which 20%, 40%, 60%, and 80%. Negative control used aquadest and positive control used Betadine® (Povidon Iodine). This type of research is experimental research, procedure start from the preparation of test materials, first identifying plants, then make fruit juice of kepel and divide into several concentration, followed by grouping into six group of test animals. All quantitative data were statistically analyzed using Anaylsis of Variance (Anova) and continued with Tukey Test, The lowest activity on the negative control and increase on the group of juice with concentration 20%, 40%, 80%, and 60%, higher activity on the positive control. With wound healing broad parameters result that the group fruit juice of kepel concentration 60% and 80% showed the statistically analyzed was more significant (p<0.05) 178 Pharmaҫiana, Vol. 4, No. 2, 2014: 177-183 than the negative control. So it can be taken conclusion that fruit juice of kepel concentration 60% and 80% having wound healing activity.