Modeling the decision of ridesourcing drivers to park and wait at trip ends: a comparison between Perth, Australia and Kolkata, India.

It is often difficult for the ridesourcing drivers to get a trip immediately after dropping off a passenger. The main objective of the drivers is to increase their income by serving more trips. The most prominent options available to the drivers after reaching passengers' destinations are: (a) park and wait in and around their drop-off location, (b) cruise in and around their drop-off location and (c) drive to another location to receive trip requests quickly. Previous studies were conducted to understand the driver behaviour in a taxi and other similar services. However, the perception of ridesourcing drivers on parking and waiting after dropping off passengers is yet to be explored. The drivers' decision on waiting can affect users' waiting time, the number of matched trips by the TNCs, and parking spaces in the city. Moreover, drivers' waiting time tolerance can also impact other drivers' total number of trips, total earnings, total distance travelled in the city, and fleet size. The aim of this study is to understand the influence of drivers' characteristics on drivers' decision to park and wait after dropping off a passenger. This study estimates and compares the waiting time tolerance of the ridesourcing drivers using a zero-inflated cox spline model between Perth and Kolkata. It is observed that drivers in Kolkata have higher waiting time tolerance than Perth drivers. Moreover, the drivers in both the cities are more likely to wait at high-demand areas urging the urban authorities to determine spatio-temporal parking demand to design the parking infrastructure for such areas.

Defect-Engineered MoS2 Nanostructures for Reactive Oxygen Species Generation in the Dark: Antipollutant and Antifungal Performances.

Meticulous surface engineering of layered structures toward new functionalities is a demanding challenge to the scientific community. Here, we introduce defects on varied MoS2 surfaces by suitable doping of nitrogen atoms in a sulfur-rich reaction environment, resulting in stable and scalable phase conversion. The experimental characterizations along with the theoretical calculations within the framework of density functional theory establish the impact of nitrogen doping on stabilization of defects and reconstruction of the 2H to 1T phase. The as-synthesized MoS2 samples exhibit excellent dye removal capacity in the dark, facilitated by a synergistic effect of reactive oxygen species (ROS) generation and adsorption. Positron annihilation spectroscopy and electron paramagnetic resonance studies substantiate the role of defects and associated sulfur vacancies toward ROS generation in the dark. Further, on the basis of its ample ROS generation in the dark and in the light, the commendable antimicrobial activity of the prepared MoS2 samples against fungal pathogen Alternaria alternata has been demonstrated. Thus, the present study opens up a futuristic avenue to develop newer functional materials through defect engineering by suitable dopants toward superior performances in environment issues.

Electronic and magnetic properties of low-dimensional system Co2TeO3Cl2.

The electronic and magnetic properties of transition metal oxyhalide compound Co2TeO3Cl2 are investigated using first principle calculations within the framework of density functional theory. To find the underlying spin-lattice of this compound, various hopping integrals and exchange interactions are calculated. The calculations reveal that the dominant inter-chain and intra-chain interactions are in the ab plane. The exchange path is visualized by Wannier function plotting. The nearest neighbor and next nearest neighbor exchange interactions are antiferromagnetic, making the system frustrated in low dimension. Calculations are also done with spin-orbit coupling (SOC) to find out the effect of SOC on this compound. Calculation of magnetocrystalline anisotropy suggests that the easy axis is along the crystallographic b direction.

Channel-Assisted Proton Conduction Behavior in Hydroxyl-Rich Lanthanide-Based Magnetic Metal-Organic Frameworks.

Two new lanthanide-based 3D metal-organic frameworks (MOFs), {[Ln(L)(Ox)(H2O)]n·xH2O} [Ln = Gd3+ and x = 3 (1) and Dy3+ and x = 1.5 (2); H2L = mucic acid; OxH2 = oxalic acid] showing interesting magnetic properties and channel-mediated proton conduction behavior, are presented here. Single-crystal X-ray structure analysis shows that, in complex 1, the overall structure originates from the mucate-bridged gadolinium-based rectangular metallocycles. The packing view reveals the presence the two types of hydrophilic 1D channels filled with lattice water molecules, which are strongly hydrogen-bonded with coordinated water along the a and b axes, whereas for complex 2, the 3D framework originates from a carboxylate-bridged dysprosium-based criss-cross-type secondary building block. Magnetic studies reveal that 1 exhibits a significant magnetic entropy change (-ΔSM) of 30.6 J kg-1 K-1 for ΔH= 7 T at 3 K. Our electronic structure calculations under the framework of density functional theory reveal that exchange interactions between Gd3+ ions are weak and of the antiferromagnetic type. Complex 2 shows field-induced single-molecule-magnetic behavior. Impedance analysis shows that the proton conductivity of both complexes reaches up to the maximum value of 4.7 × 10-4 S cm-1 for 1 and 9.06 × 10-5 S cm-1 for 2 at high temperature (>75 °C) and relative humidity (RH; 95%). The Monte Carlo simulations confirm the exact location of the adsorbed water molecules in the framework after humidification (RH = 95%) for 1. Further, the results from computational simulation also reveal that the presence of a more dense arrangement of adsorbed water molecules through hydrogen bonding in a particular type of channel (along the a axis) contributes more to the proton migration compared to the other channel (along the b axis) in the framework.

First principles study of the electronic structure and magnetic properties of spin chain compounds: Ca3ZnMnO6 and Ca3ZnCoO6.

We have studied the electronic structure and magnetism of the spin chain compounds Ca3ZnMnO6 and Ca3ZnCoO6 using density functional theory with generalised gradient approximation (GGA). In agreement with experiment our calculations reveal that high spin (HS) state for Mn(4+) ion and low spin (LS) state for Co(4+) ion stabilize the magnetic structure of the respective compounds. The magnetic exchange paths, calculated using Nth order muffin-tin orbital downfolding method, shows dominant intra-chain exchange interaction between the magnetic ions (Mn, Co) is antiferromagnetic for Ca3ZnMnO6 and ferromagnetic for Ca3ZnCoO6. The magnetic order of both the compounds is in accordance with the Goodenough-Kanamori-Anderson rules and is consistent with the experimental results. Finally we have investigated the importance of spin-orbit coupling (SOC) in these compounds. While SOC practically has no effect for the Mn system, it is strong enough to favor the spin quantization along the chain direction for the Co system in the LS state.

PbCu3TeO7: an S = 1/2 staircase kagome lattice with significant intra-plane and inter-plane couplings.

We have synthesized polycrystalline and single-crystal samples of PbCu3TeO7 and studied its properties via magnetic susceptibility, χ(T), and heat-capacity, Cp(T), measurements and also electronic structure calculations. Whereas the crystal structure is suggestive of the presence of a quasi-2D network of Cu(2+) (S = 1/2) buckled staircase kagome layers, the χ(T) data show magnetic anisotropy and three magnetic anomalies at temperatures TN1 âˆ¼ 36 K, TN2 âˆ¼ 25 K, and TN3 âˆ¼ 17 K. The χ(T) data follow the Curie-Weiss law above 200 K and a Curie-Weiss temperature θCW âˆ¼- 150 K is obtained. The data deviate from the simple Curie-Weiss law below 200 K, which is well above TN1, suggesting the presence of competing magnetic interactions. The magnetic anomaly at TN3 appears to be of first order from magnetization measurements, although our Cp(T) results do not display any anomaly at TN3. The hopping integrals obtained from our electronic structure calculations suggest the presence of significant intra-kagome (next-nearest neighbor and diagonal) and inter-kagome couplings. These couplings take the PbCu3TeO7 system away from a disordered ground state and lead to long-range order, in contrast to what might be expected for an ideal (isotropic) 2D kagome system.