Machine learning methods have been important in the study of phase transitions. Unsupervised methods are particularly attractive because they do not require prior knowledge of the existence of a phase transition. In this work we focus on the constant magnetization Ising model in two (2D) and three (3D) dimensions.
View Article and Find Full Text PDFA wormlike micelle (WLM) solution is a complex fluid that forms when the surfactant concentration is high. It has rheological properties similar to those of polymer solutions. However, unlike polymer molecules, WLM chains possess the dynamic microstructure that can be reversibly broken and reassembled in flows.
View Article and Find Full Text PDFJ Chem Phys
September 2022
Machine learning is an important tool in the study of the phase behavior from molecular simulations. In this work, we use un-supervised machine learning methods to study the phase behavior of two off-lattice models, a binary Lennard-Jones (LJ) mixture and the Widom-Rowlinson (WR) non-additive hard-sphere mixture. The majority of previous work has focused on lattice models, such as the 2D Ising model, where the values of the spins are used as the feature vector that is input into the machine learning algorithm, with considerable success.
View Article and Find Full Text PDFLithium dendrites can lead to a short circuit and battery failure, and developing strategies for their suppression is of considerable importance. In this work, we study the growth of dendrites in a simple model system where the solvent is a continuum and the lithium ions are hard spheres that can deposit by sticking to existing spheres or the electrode surface. Using stochastic dynamics simulations, we investigate the effect of applied voltage and diffusion constant on the growth of dendrites.
View Article and Find Full Text PDFNanoplates such as graphene and MoS are promising materials due to their excellent electronic and mechanical properties. The preparation of such nanoplates is, however, still challenging due to the large free energy barrier that multilayer nanoplates need to overcome during exfoliation. In the case of a Bernal-stacked bilayer graphene, the binding energy between two graphene layers is about 17.
View Article and Find Full Text PDFPerovskite solar cells with high power conversion efficiency usually employ mesoporous TiO2, however the role of the TiO2 layer has not been clearly resolved. Here we prepared MAPbI3 (MA = CH3NH3) perovskite solar cells with an admixture of nanocrystalline TiO2 and Al2O3 to investigate the role of the mesoporous TiO2 layer. The Al2O3 content was varied from 0% (pure TiO2) to 100% (pure Al2O3) with nominal composition of (1 - x)TiO2 + xAl2O3 (x = 0, 0.
View Article and Find Full Text PDFUnlabelled: Mismatch of current (I)-voltage (V) curves with respect to the scan direction, so-called I-V hysteresis, raises critical issue in MAPbI3 (MA = CH3NH3) perovskite solar cell. Although ferroelectric and ion migration have been proposed as a basis for the hysteresis, origin of hysteresis has not been apparently unraveled. We report here on the origin of I-V hysteresis of perovskite solar cell that was systematically evaluated by the interface-dependent electrode polarizations.
View Article and Find Full Text PDFHigh efficiency perovskite solar cells were fabricated reproducibly via Lewis base adduct of lead(II) iodide. PbI2 was dissolved in N,N-dimethyformamide with equimolar N,N-dimethyl sulfoxide (DMSO) and CH3NH3I. Stretching vibration of S═O appeared at 1045 cm(-1) for bare DMSO, which was shifted to 1020 and 1015 cm(-1) upon reacting DMSO with PbI2 and PbI2 + CH3NH3I, respectively, indicative of forming the adduct of PbI2·DMSO and CH3NH3I·PbI2·DMSO due to interaction between Lewis base DMSO and/or iodide (I(-)) and Lewis acid PbI2.
View Article and Find Full Text PDFTo understand the role of the dye/oxide interface, a model system using a nanocrystalline SnO2 and 3-hexyl thiophene based MK-2 dye is proposed. A thin interfacial TiO2 blocking layer (IBL) is introduced in between SnO2 and MK-2 and its effects on photocurrent-voltage, electron transport-recombination, and density of states (DOS) are systematically investigated. Compared to the bare SnO2 film, the insertion of IBL leads to a 14-fold improvement in the power conversion efficiency (PCE) despite little change in the dye adsorption amount, which is due to the 7-fold and 2-fold increase in the photocurrent density and voltage, respectively.
View Article and Find Full Text PDFAlthough silver bromide has recently drawn considerable attention because of its high photocatalytic activity, it tends to form agglomerated metallic silver under the irradiation of visible light. Therefore, photocatalytic activity decreases with time and cannot be applied for repeated uses. To overcome this limitation, in the present work, we complexed AgBr with nitrogen doped (N-doped) and amine functionalized reduced graphene oxide (GN).
View Article and Find Full Text PDFPerovskite solar cells with submicrometre-thick CH(3)NH(3)PbI(3) or CH(3)NH(3)PbI(3-x)Cl(x) active layers show a power conversion efficiency as high as 15%. However, compared to the best-performing device, the average efficiency was as low as 12%, with a large standard deviation (s.d.
View Article and Find Full Text PDFA hierarchical photoanode comprising a SnO(2) nanoparticle underlayer and a ZnO nanorod overlayer was prepared and its photovoltaic performance was compared to photoanodes consisting of SnO(2) nanoparticle only and ZnO nanorod only. The photoanode layer thickness was adjusted to about 7.6 μm to eliminate thickness effect.
View Article and Find Full Text PDFMass transport of the [Co(bpy)(3)](II/III) redox electrolyte is found to strongly depend on porosity and pore size of mesoporous TiO(2) films. Photocurrent density is improved by nearly two times with increasing the porosity from 0.52 to 0.
View Article and Find Full Text PDFACS Appl Mater Interfaces
June 2011
We have investigated the adsorption kinetics of Ru-based N719 dye on TiO(2) surface in dye-sensitized solar cell using 0.5 mM and 5 mM dye solutions. The amount of adsorbed dye on TiO(2) surface of ca.
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