bluuebunny/crossref_metadata_2025_split huggingface dataset:
Tunnelling Dynamics of Kicked Systems: A Route to Tunnelling Control
Authors: Kar Susmita , Bhattacharyya Shankar Prasad 
Published: January 2023

AbstractThe effects of discontinuously time‐varying perturbations on the dynamics of a particle moving in harmonic, symmetric double well and symmetric triple well potentials, are investigated both classically and quantum mechanically. The quantum dynamics is followed using the time‐dependent Fourier grid Hamiltonian (TDFGH) method while the classical dynamics is analyzed within the framework of classical Hamiltonian mechanics. Depending on the spatial symmetry of the perturbation and the characteristic features of the reversal time
, different types of ‘phase space’ structures are observed in each of the potentials. For symmetric double and triple well potentials, quantum dynamics reveals that complete destruction of tunnelling (CDT) can be achieved in the presence of a time‐dependent spatially asymmetric perturbing field that is continuous in time. Any discontinuity in time‐variation of the perturbation may induce over the barrier transition. The relevance of these results in the context of (i) tunnelling control and (ii) quantum computing with 3‐state or 2‐state quantum registers is briefly discussed.
Recent Trends in Plasmon‐Assisted Photocatalytic CO2 Reduction
Authors: Ciocarlan Radu‐George , Blommaerts Natan , Lenaerts Silvia , Cool Pegie , Verbruggen Sammy W. 
Published: January 2023

AbstractDirect photocatalytic reduction of CO2 has become an highly active field of research. It is thus of utmost importance to maintain an overview of the various materials used to sustain this process, find common trends, and, in this way, eventually improve the current conversions and selectivities. In particular, CO2 photoreduction using plasmonic photocatalysts under solar light has gained tremendous attention, and a wide variety of materials has been developed to reduce CO2 towards more practical gases or liquid fuels (CH4, CO, CH3OH/CH3CH2OH) in this manner. This Review therefore aims at providing insights in current developments of photocatalysts consisting of only plasmonic nanoparticles and semiconductor materials. By classifying recent studies based on product selectivity, this Review aims to unravel common trends that can provide effective information on ways to improve the photoreduction yield or possible means to shift the selectivity towards desired products, thus generating new ideas for the way forward.
Grafting and Solubilization of Redox‐Active Organic Materials for Aqueous Redox Flow Batteries
Authors: Chen Ruiyong , Zhang Peng , Chang Zhenjun , Yan Junfeng , Kraus Tobias 
Published: January 2023

AbstractThis study concerns the development of sustainable design strategies of aqueous electrolytes for redox flow batteries using redox‐active organic materials. A green spontaneous grafting reaction occurs between a redox‐active organic radical and an electrochemically activated structural modifier at room temperature through a simple mixing step. Then, a physical mixing method is used to formulate a structured aqueous electrolyte and enables aqueous solubilization of the organic solute from below 0.5 to 1.5 m beyond the conventional dissolution limit. The as‐obtained concentrated mixture can be readily used as catholyte for a redox flow battery. A record high discharge cell voltage (1.6 V onset output voltage) in aqueous non‐hybrid flow cell is attained by using the studied electrolytes.
Highly Stable Metal–Organic Framework with Redox‐Active Naphthalene Diimide Core as Cathode Material for Aqueous Zinc‐Ion Batteries
Authors: Liu Yongyao , Li Zhonglin , Han Yuejiang , Ji Zhenyu , Li Hengbo , Liu Yuanzheng , Wei Yifan , Chen Cheng , He Xiang , Wu Mingyan 
Published: January 2023

AbstractRecently, metal–organic frameworks (MOFs) as the cathode materials for aqueous zinc‐ion batteries (ZIBs) received growing attention. Herein, a novel MOF, Ni‐Ndi‐trz (Ndi‐trz=2,7‐di(4H‐1,2,4‐triazol‐4‐yl)benzo[lmn][3,8]phenanthroline‐1,3,6,8(2H,7H)‐tetraone) was synthesized through a solvothermal method. Its rational design using a naphthalene diimide (Ndi) core allowed the formation of a four‐fold interpenetrated pcu (primitive cubic) topology. The as‐synthesized Ni‐Ndi‐trz is highly stable over a wide pH range (0–12) for 30 days, which is critical to ensure the decent cyclability of zinc‐ion batteries (ZIBs). When used as the cathode material of ZIBs, it shows a high initial specific capacity of 90.7 mAh g−1 and excellent cycling stability. Remarkably, three‐electrode system tests, ex situ FTIR, UV/Vis and XPS spectra revealed that the Ndi core of Ni‐Ndi‐trz undergoes a reversible interconversion between the keto and enol forms when interacting with Zn2+ ions. This work may shed light on the feasibility of designing novel MOFs and exploring their mechanisms for zinc ion batteries.
Electronic and Steric Effects on L‐Lactide Ring‐Opening Polymerization with NSSN‐type Zr(IV) Complexes
Authors: Ritacco Ida , Voccia Maria , Impemba Salvatore , Camellone Matteo Farnesi , Milione Stefano , Caporaso Lucia 
Published: January 2023

AbstractIn this work the mechanism of L‐lactide polymerization promoted by NSSN zirconium complexes was investigated through DFT methods with the aim to understand as the electronic and steric features of the ligand affect the energy reaction. It was observed that the rate determining step of the process is the opening of the L‐lactide ring and that by increasing the steric hindrance, evaluated by changing geometric parameters and topographic steric maps, or the electron‐withdrawing properties of the ligand, the corresponding energy barrier increases. On the other hand, calculations foresee that a small and electron‐releasing substituent on the nitrogen atom of the ligand, such as the methyl group, is desirable in order to obtain NSSN zirconium based catalysts with improved activity in the ROP of the L‐lactide.
Effects of hydrogen mixing ratio on combustion and emissions of natural gas‐diesel dual fuel engine with high natural gas substitution rate
Authors: Guo Baoxing , Xia Qi , Xu Yuanli , Xu Xiaofan , Zhang Mengyuan 
Published: January 2023

AbstractIn order to explore the feasibility of natural gas (NG)/diesel dual‐fuel engine with high NG substitution rate under medium and low load, the effects of hydrogen (H2) on the performance and emissions of the engine are studied numerically. The baseline engine is a four‐cylinder turbocharged diesel engine, which is modified into a diesel‐Natural Gas‐Hydrogen ternary fuels engine with port‐injected H2 and NG fuels and direct‐injected diesel fuel. The simulation is performed using GT‐Power software, and numerical results are validated with the experimental data. The percentage of diesel fuel is set at 10% and 20% (by energy). The engine speed decreases from high speed to medium speed and finally to low speed. The engine load decreases from medium load to low load. The H2 mixing ratio increases from 10% to 50%. The results show that, with the increase of H2 mixing ratio, the peak cylinder pressure (PCP), the peak cylinder temperature (PCT), the heat release rate (HRR) and the maximum pressure rise rate (MPRR) increase, while the indicated thermal efficiency (ITE) decreases under all working conditions. Among them, the MPRR increases by 4%~13% at medium load and 1%~2% at low load, but it does not exceed 0.6 MPa/ (°) CA. The indicated thermal efficiency decreases by 1%~4% at medium and low load. In terms of emissions, the carbon monoxide (CO) and the hydrocarbons (HC) decrease by 34%~43%, but the nitrogen oxide (NOX) increases by 58%~73%.
Numerical investigation of turbulent mixed convection flow and heat transfer characteristics of 2 × 2 subchannels with spacer grids
Authors: Long Jianping , Yang Bao‐Wen , Wu Ting , Zhang Bin 
Published: January 2023

AbstractIn turbulent mixed convection conditions, flow and heat transfer can deteriorate under specific conditions, thus affecting the performance of the safety of the system, which could imperil the safety of the nuclear reactor. In this paper, by analyzing the velocity, temperature distributions, and other thermal‐hydraulic parameters, the steady‐state computational fluid dynamics approach with the SST k–ω turbulence model used in this study was verified. Then, flow and heat transfer characteristics in turbulent mixed convection inside 2 × 2 subchannels with and without spacer grids were investigated. The results showed that the velocity profiles were distorted and the heat transfer capacity was impaired due to the influence of buoyancy. The Nusselt number ratio (Nu/Nuf) between turbulent mixed convection and forced convection increased with the increase of Reynolds number (Re) until unity but decreased with the increases of Grashof number (Gr) and Buoyancy parameter (Bo*).
Anchorage weakening effect of coal roadway sidewall with different destressing borehole diameters
Authors: Yin Yanchun , Zhou Hongjie , Zhang Yubao , Wang Chao , Deng Yanhui , Chen Biao 
Published: January 2023

AbstractThe pressure relief with large‐diameter boreholes is one of the effective methods to prevent coal bumps in deep coal roadway. An unreasonable pressure relief design can cause the rockbolt support failure and aggravate the deformation of the surrounding rocks. In this paper, a coupling model of roadway sidewall considering borehole pressure relief and rockbolt support was established. The influence of the destressing borehole diameter on the rockbolt located in the plastic zone and the roadway deformation was studied by theoretical calculation and numerical simulation. The results show that there is a critical zone of the borehole diameter for the influence on the rockbolt normal stress and roadway convergence. When the destressing borehole diameter exceeds the critical zone, the rockbolt normal stress decreases sharply. Considering the existence of the broken zone in the surrounding rock, the bolehole diameters in the critical zone increase with the increase of the distance between the borehole and the rockbolt, the residual strength, and decrease with the increase of initial stress. In the engineering analysis, with the increase of the destressing borehole diameter, the ultimate pullout force of rockbolt decrease, and the plastic zone of surrounding rock, the roadway deformation, the maximum axial force, and slippage of the rockbolt all increase. Therefore, to better keep the stability of the surrounding rock in coal roadway, the borehole pressure relief needs to be coordinated with the rockbolt support. The destressing borehole diameter in the pressure relief design should not be greater than the critical zone.
Low rates of rock organic carbon oxidation and anthropogenic cycling of rhenium in a slowly denuding landscape
Authors: Ogrič Mateja , Dellinger Mathieu , Grant Katherine E. , Galy Valier , Gu Xin , Brantley Susan L. , Hilton Robert G. 
Published: January 2023

AbstractThe oxidation of petrogenic organic carbon (OCpetro) is a source of carbon dioxide to the atmosphere over geological timescales. The rates of OCpetro oxidation in locations that experience low rates of denudation remain poorly constrained, despite these landscapes dominating Earth's continental surface area. Here, we track OCpetro oxidation using radiocarbon and the trace element rhenium (Re) in the deep weathering profiles, soils and stream waters of the Susquehanna Shale Hills Critical Zone Observatory (PA, USA). In a ridge‐top borehole, radiocarbon measurements reveal the presence of a broad OCpetro weathering front, with a first‐order assessment of ~40% loss occurring over ~6 m. However, the low OCpetro concentration (< 0.05 wt%) and inputs of radiocarbon throughout the deepest parts of the profile complicate the assessment of OCpetro loss. The OCpetro weathering front coincides with a zone of Re depletion (~90% loss), and we estimate that > 80% of Re in the rock is associated with OCpetro, based on Re/Na and Re/S ratios. Using estimates of long‐term denudation rates, the observed OCpetro loss and the Re proxy are equivalent to a low OCpetro oxidation yield of < 1.7 × 10−2 tC km−2 yr−1. This is consistent with the low OCpetro concentrations and low denudation rates at this location. In addition, we find the surface cycle of Re is decoupled from that of deep weathering, with an enrichment of Re in surface soils and elevated Re concentrations in stream water, precipitation, and shallow groundwater. A mass balance model shows that this can be explained by a historical anthropogenic contribution of Re through atmospheric deposition. We estimate that the topsoil Re pool could take decades to centuries to deplete and call for a renewed focus on anthropogenic perturbation of the surface Re cycle in low denudation rate settings.
Sample size calculation for clinical trials analyzed with the meta‐analytic‐predictive approach
Authors: Qi Hongchao , Rizopoulos Dimitris , van Rosmalen Joost 
Published: January 2023

AbstractThe meta‐analytic‐predictive (MAP) approach is a Bayesian method to incorporate historical controls in new trials that aims to increase the statistical power and reduce the required sample size. Here we investigate how to calculate the sample size of the new trial when historical data is available, and the MAP approach is used in the analysis. In previous applications of the MAP approach, the prior effective sample size (ESS) acted as a metric to quantify the number of subjects the historical information is worth. However, the validity of using the prior ESS in sample size calculation (i.e., reducing the number of randomized controls by the derived prior ESS) is questionable, because different approaches may yield different values for prior ESS. In this work, we propose a straightforward Monte Carlo approach to calculate the sample size that achieves the desired power in the new trial given available historical controls. To make full use of the available historical information to simulate the new trial data, the control parameters are not taken as a point estimate but sampled from the MAP prior. These sampled control parameters and the MAP prior based on the historical data are then used to derive the statistical power for the treatment effect and the resulting required sample size. The proposed sample size calculation approach is illustrated with real‐life data sets with different outcomes from three studies. The results show that this approach to calculating the required sample size for the MAP analysis is straightforward and generic.
Fruit quality and volatile compounds of greenhouse sweet peppers as affected by the LED spectrum of supplementary interlighting
Authors: Kim Dongpil , Ra Inseok , Son Jung Eek 
Published: January 2023

AbstractBACKGROUNDSeasonal low light intensity and short photoperiods lead to decreased yield, size, and quality of fruits in the Northern Hemisphere. Recently, supplemental lighting using light‐emitting diodes (LEDs) has been introduced to overcome such problems. However, most studies have focused on plant growth or fruit yield but not on taste. This study aimed to evaluate the quality and volatile compounds of greenhouse sweet pepper fruits under three different lighting conditions: natural light only (NL), NL with red/blue interlighting (RB), and NL with red/blue/far‐red interlighting (RBFR).RESULTSThe size, color, firmness, and soluble sugar concentration of the sweet pepper fruit were investigated, and sensory evaluation was conducted by nine trained panelists. Individual fruit fresh weights were higher in the order of RBFR, NL, and RB, with mean values of 219.1, 201.7, and 197.4 g, respectively. Additionally, the composition of volatile compounds demonstrated a distinct clustering pattern by light treatment, implying that the LED interlighting spectra affected the overall taste of sweet pepper fruits. Sensory evaluation indicated that sweetness was higher in the order of RBFR, RB, and NL, with values of 5.28, 4.36, and 3.72, respectively. The soluble sugar results showed the same order as that for the sensory evaluation of sweetness, i.e., RBFR, RB, and NL, with values of 5071, 4647, and 3978 μg −1 fresh weight, respectively.CONCLUSIONAdding far‐red to RB interlighting could improve the fruit quality attributes, fruit taste perception, and soluble sugars of sweet peppers compared to those under RB or solely NL. © 2023 Society of Chemical Industry.
Age, ASA‐status, and Changes in NSQIP Comorbidity Indices Reporting in Facial Fracture Repair
Authors: Khandalavala Karl R. , Boochoon Kieran , Schissel Makayla , Heckman W Wesley , Geelan‐Hansen Katie 
Published: January 2023

ObjectiveTo evaluate the impact of age and the American Society of Anesthesiologists (ASA) classification on post operative outcomes as well as the changes in the National Surgical Quality Improvement Program (NSQIP) database reporting of comorbidity index variables in patients with facial fractures.MethodsThe NSQIP database was queried for facial fracture repair CPT codes between 2012 and 2019 and for modified Frailty Index (mFI) and modified Charlson Comorbidity Index (mCCI) variables between years 2006 and 2018. The predominant question analyzed two preoperative risk factors: patient and ASA classification. Chi‐square analysis, Kruskal‐Wallis, Mann–Whitney, Spearman correlation, and multivariable logistic regression were used to evaluate age and ASA classification with wound dehiscence, superficial surgical site infection (SSSI), deep wound infection (DWI), readmission status, and return to the OR. The reporting of indices variables was evaluated with descriptive statistics.ConclusionIn this large database with univariate analysis, patients with a higher ASA classification and older patients experience significantly increased risks of readmission, return to the OR, and longer hospital stays. On multivariate analyses, ASA classes II, III, and IV are independently associated with increased risk of readmission and return to the OR, while controlling for patient age. The reporting of all mFI and mCCI variables were consistent from 2006 to 2010, but after 2011, there has been inconsistent or absent reporting of variables, therefore, conclusions on the impact of comorbidities on facial fracture repair are unreliable.Level of Evidence4 Laryngoscope, 133:2572–2577, 2023
Salinization of stream water and groundwater at daily to decadal scales in a temperate climate
Authors: Shattuck Michelle D. , Fazekas Hannah M. , Wymore Adam S. , Cox Aneliya , McDowell William H. 
Published: January 2023

AbstractElevated salt concentrations in streams draining developed watersheds are well documented, but the effects of hydrologic variability and the role of groundwater in surface water salinization are poorly understood. To characterize these effects, we use long‐term data (12–19 yr) and high‐frequency specific conductance (SPC) data collected from 13 streams across New Hampshire, USA. Concentration–discharge (C–Q) relationships for chloride (Cl−) derived from high‐frequency SPC showed distinct seasonal variability. Diluting behavior was common, but flushing behavior occurred in autumn and winter, suggesting that both groundwater and surface runoff contribute salts to streams. Long‐term data show that although extreme flood events initially reduced salt concentrations in groundwater and rural streams, concentrations recovered to preflood conditions in about a decade. Chronic Cl− exceedances occurred in urban streams during all seasons. This research suggests that variation in stream flow, extreme events and application of deicing agents play a role in freshwater salinization.
How to Characterize the Protein Structure and Polymer Conformation in Protein‐Polymer Conjugates – a Perspective
Authors: Mathieu‐Gaedke Maria , Böker Alexander , Glebe Ulrich 
Published: January 2023

AbstractProteins, having miscellaneous properties perfected by nature over millions of years, are attractive for many biomedical and industrial applications. The exploitation of proteins offers great opportunities to increase, among others, the selectivity, biocompatibility, and sustainability of artificial materials. However, the stability of proteins is limited and exposure to conditions like heat or organic solvents often leads to denaturation or aggregation. The modification with synthetic polymers is a powerful possibility to increase the stability of proteins. Throughout the last few years, various methods have been established to characterize obtained conjugates regarding the conjugation efficiency, protein stability, their self‐assembly behavior, and beyond. Nevertheless, it is still very challenging to determine if the protein structure is unaltered in the biohybrid materials and how the polymer chains arrange around the protein surface. Here, an overview of different analysis techniques is presented, their applicability and feasibility are discussed, and current literature examples are provided. The focus of this Perspective lies on nuclear magnetic resonance spectroscopy, size exclusion chromatography coupled with multi‐angle laser light scattering, analytical ultracentrifugation, and small‐angle scattering techniques as these methods shed light into the structure of proteins in conjugates and the polymer conformation around proteins.
Mechanical Reinforcement of Thermoplastic Polyurethane Nanocomposites by Surface‐Modified Nanocellulose
Authors: Kim Yubin , Huh PilHo , Yoo Seong Il 
Published: January 2023

AbstractUtilization of biodegradable nanofillers is an emerging approach for the sustainable development of polymer composites. Among numerous green nanofillers, nanocellulose has garnered significant attention because of its abundance, high mechanical strength, and reinforcing capability. However, the intrinsic hydrophilicity of nanocellulose often restricts its homogeneous dispersion in the hydrophobic polymer matrix, resulting in a poor reinforcement effect. In this study, a simple surface modification of cellulose nanofibrils (CNFs) using small hydrophobic molecules is presented. Hydrophobic‐modified CNFs have better solubility in organic solvents and exhibit homogeneous dispersion in a thermoplastic polyurethane (TPU) matrix. The molecular interaction between CNFs and the hard/soft segments (HS/SS) of TPU induces surface‐mediated crystallization with improved microphase separation of SS and HS. By bridging multiple HS and SS microdomains, hydrophobic‐modified CNFs improve the tensile modulus and ultimate tensile strength of the polymer nanocomposites. On the other hand, unmodified CNFs are strongly aggregated in the TPU matrix, which restricts the mechanical reinforcement. These results demonstrate that surface modification of nanocelluloses can engineer their dispersion state and interfacial interaction with matrix polymers, which are crucial for the mechanical reinforcement of polymer nanocomposites.