Miracle-dz/UniFAR-FTUs huggingface dataset:
Theoretical predictions of hydrolysis and complex formation of group-4 elements Zr, Hf and Rf in HF and HCl solutions

Summary Fully relativistic molecular density–functional calculations of the electronic structures of hydrated, hydrolyzed and fluoride/chloride complexes have been performed for group–4 elements Zr, Hf, and element 104, Rf. Using the electronic density distribution data, relative values of the free energy change for hydrolysis and complex formation reactions were defined. The results show the following trend for the first hydrolysis step of the cationic species: Zr > Hf > Rf in agreement with experiments. For the complex formation in HF solutions, the trend to a decrease from Zr to Hf is continued with Rf, provided no hydrolysis takes place. At pH > 0, further fluorination of hydrolyzed species or fluoro–complexes has an inversed trend in the group Rf ≥ Zr > Hf, with the difference between the elements being very small. For the complex formation in HCl solutions, the trend is continued with Rf, so that Zr > Hf > Rf independently of pH. A decisive energetic factor in hydrolysis or complex formation processes proved to be a predominant electrostatic metal–ligand interaction. Trends in the Kd (distribution coefficient) values for the group–4 elements are expected to follow those of the complex formation.
Poly(vinyl alcohol)‐clay and poly(ethylene oxide)‐clay blends prepared using water as solvent

Montmorillonite (MON) was solvent-cast blended with poly(vinyl alcohol) (PVA) and poly(ethylene oxide) (PEO) using water as cosolvent. The structure and properties of the blend films have been investigated. From small- and wide-angle X-ray scattering measurements of the blends, the silicate layers of MON are found to be well dispersed individually in the PVA-MON blends, while the silicate layers in PEO-MON blends are found to exist in the form of a large clay tactoid. Furthermore, for both blends, it is found that the silicate layers are parallel to the film surface of the blends, and that preferred orientation of polymer crystallites is induced by the presence of MON. The effects of the MON content on the thermal behavior of the PVA- and PEO-MON blends have been studied with a differential scanning calorimeter. Furthermore, the effects of geometry of the silicate layers on dynamic behavior of the blends have been studied. © 1997 John Wiley & Sons, Inc. J Appl Polym Sci 66: 573–581, 1997
Kinetics of complex formation between zinc meso-tetraphenylporphyrin and some nitrogen bases in aprotic solvents, studied by an improved microwave temperature-jump method

Rate and equilibrium constants have been determined over a range of temperature for the reactions of zinc meso-tetraphenylporphyrin with pyridine (in chlorobenzene, 1-chlorobutane and toluene), with 2-methylpyridine (in 1-chlorobutane), and with imidazole (in 1-chlorobutane). Rates were measured by means of an improved microwave temperature-jump apparatus incorporating signal-averaging, and at low temperatures by the stopped-flow method, with spectrophotometric detection. The forward rate constants are lower by about an order of magnitude than the values calculated for diffusion control from the simple Smoluchowski model. A two-step mechanism appears likely. Solvent and steric effects on the rate are discussed.
Unfolding of Bovine Heart Cytochrome c Induced by Urea and Guanidine Hydrochloride

The unfolding of bovine heart cytochrome c induced by urea and guanidine hydrochloride was studied through their intrinsic fluorescence emission spectra, fluorescence phase diagrams, fluorescence quenching, size-exclusion chromatographies, native polyacrylamide gel electrophoreses and deactivation profiles. The results showed that during their unfolding in urea and guanidine hydrochloride solutions, bovine heart cytochrome c molecules existed only in a unimolecular form and their bi-molecular and/or poly-molecular aggregates and aggregate precipitates were not formed all along. When the urea and guanidine hydrochloride concentrations in denaturation solution were separately about 6.0 and 3.0 mol/L, they could be completely deactivated and almost all of the tryptophan residues originally embedded in the interior of their molecules were exposed to the surface of their molecules. Different from the unfolding of the most often used horse heart cytochrome c, that of bovine heart cytochrome c induced by urea and guanidine hydrochloride was separately a completely co-operative procedure and followed a two-state model.
Liquid crystalline properties of 4-hexyl-4'-alkoxyazobenzenes and 4-heptyl-4'-alkoxyazobenzenes

Two families of liquid crystalline compounds: 4-hexyl-4-alkoxyazobenzenes and 4-heptyl-4'-alkoxyawbenzenes have been synthesised for alkyl chain from methoxy up to octadecyloxy. On the base of the DSC calorimetry and polarizing microscopy rich polymorphism was detected. Maximum four mesophases were found: nematic, smectic A, smectic C and smectic I. The interesting even-odd effects for temperature of clearing was observed similar to the other families of 4-alkyl4'-allcyloxyazobenzenes. The phase diagram sequence and temperatures of phase transition are discussed and there are compared their entropy effects to those of the other azobenzene liquid crystalline compounds.
QuEChERS and solid phase extraction methods for the determination of energy crop pesticides in soil, plant and runoff water matrices

QuEChERS and solid phase extraction (SPE) methods were applied for determining four herbicides (metazachlor, oxyfluorfen, quizalofop-p-ethyl, quinmerac) and one insecticide (α(±)-cypermethrin) in runoff water, soil, sunflower and oilseed rape plant matrices. Determination was performed using gas chromatography mass spectrometry (GC-MS), whereas high-pressure liquid chromatography mass spectrometry (HPLC-MS) was used for quinmerac. In all substrates linearity was evaluated using matrix-matched calibration samples at five concentration levels (50–1000 ng L−1 for water, 5–500 μg kg−1 for soil and 2.5–500 μg kg−1 for sunflower or oilseed rape plant). Correlation coefficient was higher than 0.992 for all pesticides in all substrates. Acceptable mean recovery values were obtained for all pesticides in water (65.4–108.8%), soil (70.0–110.0%) and plant (66.1–118.6%), with intra- and inter-day RSD% below 20%. LODs were in the range of 0.250–26.6 ng L−1 for water, 0.10–1.8 μg kg−1 for soil and 0.15–2.0 μg kg−1 for plants. The methods can be efficiently applied for field dissipation studies of the pesticides in energy crop cultivations.
NUTRIENT BALANCES AS AFFECTED BY INTEGRATED NUTRIENT AND CROP RESIDUE MANAGEMENT IN COTTON-WHEAT SYSTEM IN ARIDISOLS. I. NITROGEN

A five-year cotton–wheat rotation field experiment was conducted on two alkaline-calcareous soils, i.e., Awagat (coarse loamy) and Shahpur (fine silty), to investigate the impact of integrated nutrient and crop residue management on soil and crop productivity. Apparent nitrogen (N) balances were developed. Minimum five-year mean yield (Mg ha−1), obtained with Farmers’ Fertilizer Use (FFU) treatment was: cotton – Awagat, 2.19; Shahpur, 2.45; wheat – Awagat, 3.03; Shahpur, 3.94. With Balance Nutrient Management (BNM), yields increased (P ≤ 0.05) for cotton, 24% in Awagat and 18% in Shahpur soil; and wheat, 37% in Awagat and 24% in Shahpur soil. Maximum crop yields were obtained with Integrated Nutrient Management (INM), i.e., 3–5% higher than with BNM. Crop residue recycling increased the yields further, cotton by 2−7% and wheat by 2–10%. All nutrient management treatments, except for FFU without crop residue recycling, resulted in positive apparent N balances. INM improved SOM and NO3-N, contents.
Thermal and dielectric properties of electrospun fiber membranes from polyimides with different structural units

In this work, electrospinning technique was used to prepare low dielectric constant membranes. First, three kinds of polyimide (PI) fiber membranes were fabricated by electrospinning of poly(amic acid) (PAA) solutions which are from polycondensation of 4,4′-oxidianiline (ODA) and three dianhydrides, pyromellitic dianhydride (PMDA), 2,2′-bis(3,4-dicarboxyphenyl) hexafluropropane dianhydride (6FDA) and 1,2,4,5-cyclohexanetetracarboxylic dianhydride(HPMDA), followed by imidization at higher temperature. The relationship of the fiber morphology, thermostability and dielectric properties of the membranes with the polymer structure were discussed. Under the same conditions, PAAs with more flexible structure are easier to form low viscosity solution and fabricate high pore fraction membranes which are low dielectric constant materials. Under the coupling effect of fluorine-containing groups and contribution of pores, the dielectric constant of 6FDA-containing PI is lowered to 1.21 at 1 KHz with lower dielectric loss which accords with the calculated one. Also the 5% weight loss temperature of the three kinds of PIs is all higher than 400°C. The formed electrospun membranes are thermostable low dielectric constant materials. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2016, 133, 43081.
Scanning calorimeter for microliter-scaled samples based on lithium tantalite pyroelectric bulk material

We report the design and operation of a differential scanning calorimeter (DSC) for use with either solid or liquid samples with a volume down to a few microliters. The calorimeter is based on lithium tantalite pyroelectric bulk material used to perceive the energy involved in any phase transformation process. The device consists of a pyroelectric substrate, a thermoelectric cooler and a heat dissipation system. Its effectiveness is demonstrated by scanning the freezing and melting phase shifts of water droplets, ranging from 1 to 2 μ l. The latent heat of fusion and solidification were measured to within 3% of the bulk value.
Thermoelectric materials – Compromising between high efficiency and materials abundance

In the context of CO2 neutral and regenerative energy production, the field of thermoelectrics has shifted more and more into the focus of scientific research in the last few years. Particularly a lot of research projects were started in the field of energy autarkic sensor technology and the so called energy harvesting, i.e. the recycling of otherwise lost energy. A potentially huge industrial branch for thermoelectric applications is the automotive industry with a main emphasis on generating electricity out of the waste heat of combustion engines with the help of thermoelectric generators or using Peltier cooling to replace conventional air conditioning in the passenger compartment. In addition, many niche applications are possible, e.g. as sensors for measuring the air pressure of tires etc. The applications of thermoelectric devices are very versatile. We analyse the potential of the state‐of‐the‐art thermoelectric materials SiGe, PbTe, Bi2Te3, FeSi2 and potentially ZnO with respect to employment in four types of applications, classified by mobile vs stationary and specialized vs. mass application. The selection criteria comprise efficiency, materials availability, costs, environmental friendliness and toxicity. Based on these criteria, a decision matrix for choosing the appropriate material system for a specific application is defined. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Spray-Dried Chitosan as a Direct Compression Tableting Excipient

The objective of this study was to prepare and evaluate a novel spray-dried tableting excipient using a mixture of chitosan and lactose. Three different grades of chitosan (low-, medium-, and high-molecular-weight) were used for this study. Propranolol hydrochloride was used as a model drug. A specific amount of chitosan (1, 1.9, and 2.5 g, respectively) was dissolved in 50 mL of an aqueous solution of citric acid (1%) and later mixed with 50 mL of an aqueous solution containing lactose (20, 19.1, and 18.5 g, respectively) and propanolol (2.2 g). The resultant solution was sprayed through a laboratory spray drier at 1.4 mL/min. The granules were evaluated for bulk density, tap density, Carr index, particle size distribution, surface morphology, thermal properties, and tableting properties. Bulk density of the granules decreased from 0.16 to 0.13 g/mL when the granules were prepared using medium- or high-molecular-weight chitosan compared with the low-molecular-weight chitosan. The relative proportion of chitosan also showed a significant effect on the bulk density. The granules prepared with 1 g of low-molecular-weight chitosan showed the minimum Carr index (11.1%) indicating the best flow properties among all five formulations. All three granules prepared with 1 g chitosan, irrespective of their molecular weight, showed excellent flow properties. Floating tablets prepared by direct compression of these granules with sodium bicarbonate showed 50% drug release between 30 and 35 min. In conclusion, the spray-dried granules prepared with chitosan and lactose showed excellent flow properties and were suitable for tableting.
Densities and Excess Molar Volumes of 2-Butanol + Cyclohexanamine + Heptane and 2-Butanol + n-Heptane at Temperatures between (288.15 and 323.15) K

The density p and excess molar volumes V E for 2-butanol + cyclohexanamine + heptane and 2-butanol + heptane have been determined at temperatures of (288.15, 293.15, 298.15, 303.15, 308.15, 313.15, 318.15, and 323.15) K at a pressure of 0.1 MPa with an Anton Paar DMA 5000 vibrating tube densimeter. Excess molar volumes V E were determined and fit to the Redlich-Kister equation for the binary mixture and the Nagata—Tamura equation for the ternary mixture.
Cross-sectional nano-spreading resistance profiling

The nano-spreading resistance profiling (nano-SRP) method has been developed and improved such that it can now be used as an accurate tool for quantitative two-dimensional carrier profiling. Instrumental improvements include the use of batch-fabricated, conducting diamond-coated silicon probes, and a low-noise logarithmic current amplifier. The spatial resolution (10 nm), the dynamic range (1014–1020 atoms/cm3), and the sensitivity (1014 atoms/cm3) of the nano-SRP technique are illustrated by profiling a wide range of state-of-the-art device structures. Two-dimensional measurements of the carrier distribution inside fully processed metal–oxide–semiconductor transistors with gate lengths varying from 2 μm down to 0.25 μm illustrate the strength of the technique to map present and future devices. The nano-SRP method currently has sufficient resolution to demonstrate the small asymmetry in the source/drain profiles from transistors in which the sample was not rotated during the 7° implant. The electrical tra.
Phosphorus balance of Lake Tiefwarensee during and after restoration by hypolimnetic treatment with aluminum and calcium salts

Abstract Between 2001 and 2005, the recovery of Lake Tiefwarensee from eutrophic to mesotrophic state was successfully accelerated by the stepwise hypolimnetic addition of 137 g aluminum and 154 g calcium per square meter of profundal sediment. In response to the treatment, an 8-cm sediment cover was formed, which almost completely suppressed the phosphorus (P) release from the sediments, and is still present. The spatial variability of the sediments was analyzed at eight sampling points at different lake depths. With increasing lake depth, soluble reactive phosphorus decreased in the pore water, whereas the total phosphorus (TP) increased in treated sediment. Total P in the upper sediment layer (0–10 cm) increased by about 3 tons during the treatment period, consistent with the simultaneous decrease in the water from 0.223 mg/L in 1998 to 0.013 mg/L in 2005 (annual mean values for the whole water body). After initial settling, the drastic TP decrease in the water column can be attributed to an increase in the sediment P-binding capacity, which is related to a decrease of the mobile P pool (NH4Cl-TP) and a strong increase in the Al:P ratio in sediment. In the 3 years after completion of the treatment, the lake TP concentration was well described by the Vollenweider model, indicating that a sustainable state of nutrient equilibrium was achieved.
Long Horizon Forecasting with Temporal Point Processes

In recent years, marked temporal point processes (MTPPs) have emerged as a powerful modeling machinery to characterize asynchronous events in a wide variety of applications. MTPPs have demonstrated significant potential in predicting event-timings, especially for events arriving in near future. However, due to current design choices, MTPPs often show poor predictive performance at forecasting event arrivals in distant future. To ameliorate this limitation, in this paper, we design DualTPP which is specifically well-suited to long horizon event forecasting. DualTPP has two components. The first component is an intensity free MTPP model, which captures microscopic event dynamics by modeling the time of future events. The second component takes a different dual perspective of modeling aggregated counts of events in a given time-window, thus encapsulating macroscopic event dynamics. Then we develop a novel inference framework jointly over the two models by solving a sequence of constrained quadratic optimization problems. Experiments with a diverse set of real datasets show that DualTPP outperforms existing MTPP methods on long horizon forecasting by substantial margins, achieving almost an order of magnitude reduction in Wasserstein distance between actual events and forecasts. The code and the datasets can be found at the following URL: https://github.com/pratham16cse/DualTPP
Grasp and Motion Planning for Dexterous Manipulation for the Real Robot Challenge

This report describes our winning submission to the Real Robot Challenge (https://real-robot-challenge.com/). The Real Robot Challenge is a three-phase dexterous manipulation competition that involves manipulating various rectangular objects with the TriFinger Platform. Our approach combines motion planning with several motion primitives to manipulate the object. For Phases 1 and 2, we additionally learn a residual policy in simulation that applies corrective actions on top of our controller. Our approach won first place in Phase 2 and Phase 3 of the competition. We were anonymously known as `ardentstork' on the competition leaderboard (https://real-robot-challenge.com/leader-board). Videos and our code can be found at https://github.com/ripl-ttic/real-robot-challenge.
Design of Full Duplex Millimeter-Wave Integrated Access and Backhaul Networks

One of the key technologies for the future cellular networks is full duplex (FD)-enabled integrated access and backhaul (IAB) networks operating in the millimeter-wave (mmWave) frequencies. The main challenge in realizing FD-IAB networks is mitigating the impact of self-interference (SI) in the wideband mmWave frequencies. In this article, we first introduce the 3GPP IAB network architectures and wideband mmWave channel models. By utilizing the sub-array-based hybrid precoding scheme at the FD-IAB node, multiuser interference is mitigated using zero-forcing at the transmitter, whereas the residual SI after successfully deploying antenna and analog cancellation is canceled by a minimum mean square error baseband combiner at the receiver. The spectral efficiency (SE) is evaluated for the RF insertion loss (RFIL) with different kinds of phase shifters and channel uncertainty. Simulation results show that, in the presence of the RFIL, the almost double SE, which is close to that obtained from fully connected hybrid precoding, can be achieved as compared to half duplex systems when the uncertainties are of low strength.
Infinite-dimensional Folded-in-time Deep Neural Networks

The method recently introduced in arXiv:2011.10115 realizes a deep neural network with just a single nonlinear element and delayed feedback. It is applicable for the description of physically implemented neural networks. In this work, we present an infinite-dimensional generalization, which allows for a more rigorous mathematical analysis and a higher flexibility in choosing the weight functions. Precisely speaking, the weights are described by Lebesgue integrable functions instead of step functions. We also provide a functional back-propagation algorithm, which enables gradient descent training of the weights. In addition, with a slight modification, our concept realizes recurrent neural networks.
SHARKS: Smart Hacking Approaches for RisK Scanning in Internet-of-Things and Cyber-Physical Systems Based on Machine Learning

Cyber-physical systems (CPS) and Internet-of-Things (IoT) devices are increasingly being deployed across multiple functionalities, ranging from healthcare devices and wearables to critical infrastructures, e.g., nuclear power plants, autonomous vehicles, smart cities, and smart homes. These devices are inherently not secure across their comprehensive software, hardware, and network stacks, thus presenting a large attack surface that can be exploited by hackers. In this article, we present an innovative technique for detecting unknown system vulnerabilities, managing these vulnerabilities, and improving incident response when such vulnerabilities are exploited. The novelty of this approach lies in extracting intelligence from known real-world CPS/IoT attacks, representing them in the form of regular expressions, and employing machine learning (ML) techniques on this ensemble of regular expressions to generate new attack vectors and security vulnerabilities. Our results show that 10 new attack vectors and 122 new vulnerability exploits can be successfully generated that have the potential to exploit a CPS or an IoT ecosystem. The ML methodology achieves an accuracy of 97.4 percent and enables us to predict these attacks efficiently with an 87.2 percent reduction in the search space. We demonstrate the application of our method to the hacking of the in-vehicle network of a connected car. To defend against the known attacks and possible novel exploits, we discuss a defense-in-depth mechanism for various classes of attacks and the classification of data targeted by such attacks. This defense mechanism optimizes the cost of security measures based on the sensitivity of the protected resource, thus incentivizing its adoption in real-world CPS/IoT by cybersecurity practitioners.
Efficient decomposition of unitary matrices in quantum circuit compilers

Unitary decomposition is a widely used method to map quantum algorithms to an arbitrary set of quantum gates. Efficient implementation of this decomposition allows for the translation of bigger unitary gates into elementary quantum operations, which is key to executing these algorithms on existing quantum computers. The decomposition can be used as an aggressive optimization method for the whole circuit, as well as to test part of an algorithm on a quantum accelerator. For the selection and implementation of the decomposition algorithm, perfect qubits are assumed. We base our decomposition technique on Quantum Shannon Decomposition, which generates O(344n) controlled-not gates for an n-qubit input gate. In addition, we implement optimizations to take advantage of the potential underlying structure in the input or intermediate matrices, as well as to minimize the execution time of the decomposition. Comparing our implementation to Qubiter and the UniversalQCompiler (UQC), we show that our implementation generates circuits that are much shorter than those of Qubiter and not much longer than the UQC. At the same time, it is also up to 10 times as fast as Qubiter and about 500 times as fast as the UQC.