Computational Results Research Articles

Prediction of adjacent single pile deformation induced by tunnel excavation based on the Pasternak model

The construction of metro tunnels in soft ground would cause significant settlement of the ground surface and deformation of buildings and their foundations in the vicinity of the tunnels. The deformation laws of the pile of the neighbouring structures induced by the tunnel construction have not yet been fully identified. This paper analyzed the impact mechanism of tunnel construction on piles based on the Pasternak model, deduced the calculation methods of additional horizontal displacement and additional internal force of piles, and introduced three solution methods. The computational method results have been validated through numerical simulations using coupling of discrete element method and finite difference method and compared to select laboratory data. The results show that the model accuracy is better when the tunnel axis burial depth is less than the pile bottom burial depth. The analysis shows that the tunnel burial depth significantly influences the displacement distribution of the adjacent single pile, while the impact on the peak displacement is insignificant. The thickness of the elastic layer (C) is inversely related to the maximum horizontal displacement and internal force, but it does not impact the distribution patterns of the displacement and internal force. For thickness of the elastic layer (C), the bending moment’s point is constant at 2 m above and below the tunnel axis, whereas the shear force’s point remains constant at the buried tunnel axis’s depth and 4 m above the tunnel axis.

Validation and Verification of Computational Model for the Numerical Simulation of the Operational Principle of a Submerged Horizontal Plate Device

This study describes the validation and verification of a two-dimensional numerical wave channel with a Submerged Horizontal Plate (SHP). The SHP is a fixed, submerged structure with a dual function: it acts as a breakwater and as a wave energy converter. To carry out the validation and verification procedures for the computational modeling, experimental and numerical results obtained from the literature were used. A relative error of 2.14% for the maximum axial velocity below the SHP was obtained in the validation, while an average absolute error of 0.0043 m/s for the axial velocity variation below the SHP was identified in the verification. Therefore, it can be inferred that the validation and verification stages were carried out successfully. So, the model is suitable for the numerical simulation of the operational principle of the SHP, both on a laboratory scale and on a real scale, allowing the investigation of its fluid dynamic behavior.

Investigation of positive streamers in CO2: experiments and 3D particle-in-cell simulations

Abstract We investigate the propagation of positive streamers in CO$_2$ through 3D particle-in-cell simulations, which are qualitatively compared against experimental results at 50 mbar. The experiments show that CO$_2$ streamers are much more stochastic than air streamers at the same applied voltage, indicating that few electrons are available in front of the streamer head. In the simulations, we include a photoionization model for CO$_2$. The computational results show that even a small amount of photoionization can sustain positive streamer propagation, but this requires a background electric field close to the critical field. When we compare streamers in CO$_2$ and in air at the same applied voltage, the electric field at the streamer head and the electron density in the streamer channel are higher in CO$_2$. We discuss the uncertainties in CO$_2$ photoionization and provide an estimate for the quenching pressure, which is based on the radiative lifetime of emitting states and the collision frequency of the gas. Furthermore, a criterion for self-sustained streamer growth in CO$_2$ is presented and compared against simulation results.

Mechanism insight into α-D-galactopyranose conversion to 5-hydroxymethyl furfural by combining Py-GC–MS experiments and theoretical calculations

Pyrolysis of biomass is a promising technique for producing various chemicals. During the fast pyrolysis of biomass, 5-hydroxymethyl furfural (5-HMF) is a significant product derived from holocellulose, which consists of cellulose and hemicellulose. In this study, the formation mechanism of 5-HMF was systematically revealed by combining fast pyrolysis experiments of 13C-labeled and unlabeled D-galactose and density functional theory calculations that α-D-galactopyranose was selected as the model compound for hemicellulose. Experimental results show the yield and concentration of 5-HMF gradually decrease as the temperature rises (≥400 °C). In addition, the origin of the C atoms in 5-HMF was determined. The aldehyde group and hydroxymethyl are primarily derived from C1 and C6 of D-galactose, respectively. Based on computational results, α-D-galactopyranose prefers to undergo a ring-opening reaction to form acyclic D-galactose with an energy barrier of 166.5 kJ/mol. (2R,3S,E)-2,3,5,6-tetrahydroxyhex-4-enal (C1-i2) and (2R,3S)-2,3,6-trihydroxy-5-oxohexanal (C1-i3) generated by D-galactose are important intermediates for 5-HMF formation. Because C1-i3 can readily form 5-HMF through successive dehydration at 3-OH+2-H site, cyclization, and dehydration at 5-OH+4-H site. In favorable paths, the aldehyde group of 5-HMF all comes from C1 of α-D-galactopyranose, which reasonably explains the experimental results. Overall, this study will be helpful to improve the formation mechanism of 5-HMF and to develop relevant pyrolysis techniques to prepare it.

A fractional time-stepping method for unsteady thermal convection in non-Newtonian fluids

We propose a fractional-step method for the numerical solution of unsteady thermal convection in non-Newtonian fluids with temperature-dependent physical parameters. The proposed method is based on a viscosity-splitting approach, and it consists of four uncoupled steps where the convection and diffusion terms of both velocity and temperature solutions are uncoupled while a viscosity term is kept in the correction step at all times. This fractional-step method maintains the same boundary conditions imposed in the original problem for the corrected velocity solution, and it eliminates all inconsistencies related to boundary conditions for the treatment of the pressure solution. In addition, the method is unconditionally stable, and it allows the temperature to be transported by a non-divergence-free velocity field. In this case, we introduce a methodology to handle the subtle temperature convection term in the error analysis and establish full first-order error estimates for the velocity and the temperature solutions and 1/2-order estimates for the pressure solution in their appropriate norms. Three numerical examples are presented to demonstrate the theoretical results and examine the performance of the proposed method for solving unsteady thermal convection in non-Newtonian fluids. The computational results obtained for the considered examples confirm the convergence, accuracy, and applicability of the proposed time fractional-step method for unsteady thermal convection in non-Newtonian fluids.

STAKgram: A method for optimal demodulation band selection in bearing fault diagnosis under complex interference

Abstract Within rotating machinery, bearings constitute critical and vulnerable components. When they operate in a compromised state, they generate periodic shock pulses. While spectral kurtosis (SK) has been demonstrated as an effective tool for pulse detection, in complex operating environments, the vibration signals of damaged bearings acquired through sensors often contain a variety of interfering pulses, such as ambient background noise, episodic single pulses, which cause SK to produce poor computational results. In this paper, an innovative bearing fault diagnostic method named subband trimmed average kurtogram (STAKgram) is proposed, aiming to minimize the effect of interfering signals on signal processing results, thus ensuring reliable diagnostic results even in complex interference environments. Firstly, the signal is segmented into N sub-signals by employing a sliding window method. Following, the subband kurtosis is calculated for every sub-signal. Ultimately, the trimmed average kurtosis (TAK) of the respective sub-band is computed to construct the STAKgram, indicating the optimal demodulation frequency band (ODFB). It is used for squared envelope demodulation analysis. By simulation analysis and the application of test signals obtained under conditions closely resembling authentic bearing operating conditions, the STAKgram method is proven to provide more accurate results for diagnosing bearing faults in complex interference.

Photochromic reaction pathways of 1,1′-azobis-1,2,3-triazole: A CASSCF and spin-flip DFT study

This study employed multiconfigurational CASSCF and MS-CASPT2 methods to investigate the photoinduced isomerization mechanism of 1,1′-azobis-1,2,3-triazole. The MS-CASPT2//CASSCF computational results indicate that the photoisomerization reaction of 1,1′-azobis-1,2,3-triazole involves a non-adiabatic transition pathway through the S2 state. After photoexcitation to the S2 state, the molecule undergoes internal conversion to reach S1-min, followed by a non-radiative transition back to the ground state. The S1/S0-CI and S1-min have similar structures and close energies, which facilitates unidirectional rotation. The weak coupling between the ground state and excited states may be due to the strong electron-withdrawing nature of the N8 chain. Additionally, using the MS-CASPT2//CASSCF computational results as a reference, we compared the differences in describing the photoisomerization process of this compound using the SF-DFT method, both qualitatively and quantitatively. The results demonstrate that the SF-DFT method significantly underestimates the energy of the S1 state. These findings are expected to deepen the understanding of non-adiabatic transitions in the photoinduced rotation of high-nitrogen compounds and provide theoretical insights for other high-nitrogen compounds that may exhibit photochromism.

Privacy-preserving coordination of power and transportation networks using spatiotemporal GAT for predicting EV charging demands

The gradual replacement of conventional-fuel vehicles by electric vehicles (EVs) in recent years provides a growing incentive for the collaborative optimization of power distribution networks (PDNs) and urban transportation networks (UTNs). However, the implementation of a centralized optimization model for PDNs and UTNs is currently unrealistic due to the requirement for establishing information privacy barriers between the two independently operated networks. The present work proposes a predict-then-optimize (PTO) framework that combines Spatiotemporal Graph Attention Network (STGAT) with enhanced queueing theory to achieve accurate prediction of EV charging demands. Building upon this, it efficiently coordinates optimization between the PDN and UTN, while preserving the information privacy of both independently operated networks. Specifically, the proposed STGAT model predicts vehicle flow by simultaneously exploiting the dynamic temporal and spatial dependencies in the historical traffic data of the target UTN. It then converts the predicted flow into spatiotemporal EV charging demands using an enhanced queuing model that considers the service capacity constraints of charging stations (CSs) and the behavior of EV users. Subsequently, the predicted EV charging demands are integrated into a multi-period PDN scheduling model. The results of numerical computations based on an IEEE 33-bus PDN and real-world traffic flow datasets demonstrate that the scheduling results provided by the proposed approach differ by only 0.5% compared to results obtained when applying actual EV charging demands.

Photocyclization and Photoisomerization Mechanisms of an Indolylfulgide Derivative in Acetonitrile Solution by Using the QM (MS-CASPT2)/MM Method.

The indolylfulgide systems have been extensively investigated due to their potential applications as photochromic materials. In this work, the photoinduced ring-closure/opening and isomerization reactions of a photochromic indolylfulgide in vacuum and acetonitrile solvent have been investigated by means of MS-CASPT2//CASSCF and QM(MS-CASPT2)//CASSCF/MM. The deactivation mechanisms of indolylfulgide have been proposed based on the optimized structures in the S0 and S1 states, S1/S0 conical intersections, and the calculated minimum-energy paths. After excitation into the first singlet excited-state, which is spectroscopically bright in the Franck-Condon point of the E, the photoprocesses proceed toward a nearby S1 minimum. Then, two possible nonadiabatic relaxation paths exist to repopulate the ground state. In the ring closure reaction, the S1 E isomer evolves directly into one S1/S0 conical intersection and decays to the ground state with bifurcation toward C or E. In the E → Z tautomerization pathway, the excited system can deactivate to the S0 state via a distinct conical intersection. The minimum-energy paths of the indolylfulgide revealed that the ring closure reaction in the solvent is more facile to take place than the E → Z isomerization after irradiation of the same E. Furthermore, for the ring opening reaction from the C side, there exists an energy barrier (11.1 kcal/mol) in the S1 state before arriving at the conical intersection. The computational results showed that the solvent has some influence on the system compared with that in the gas phase. The present work could contribute to comprehending the photoreactions of indolylfulgide and its derivatives in solution.

A choice-based approach to dynamic capacitated multi-item lot sizing with demand uncertainty

With the purpose of planning and implementing pricing decisions on a tactical level as well as production decisions on an operational level, we consider – in an integrated form – the capacitated multi-item lot sizing problem with uncertain item demands and price-dependent discrete choice demand. The model is embedded into an overarching rolling horizon procedure allowing for adaptations to changes in demand and cost parameters. We first formulate the static problem version as a nonlinear mathematical program with underlying multinomial logit demand and subsequently linearize it to make it viable for mathematical programming solvers. Uncertainty of demands is taken into account by Monte Carlo simulation. More specifically, we generate random demand scenarios and utilize them as input data for the sample average approximation problem version. We further endow the problem setting with possibilities to incorporate pricing policy requirements such as restricting the number of price adaptations or defining periods without price adaptations. Overall, the developed approach yields a powerful tool for balancing item demands via pricing in a way favorable for adhering to available production capacities and thereby striking a balance between revenues and costs. Computational results confirm that adapting prices to time-dependent demand and cost parameters is exploited effectively to maintain a deliberately controlled production environment. Moreover, the integrated pricing and production setting allows to study the effect of pricing policy restrictions and demand uncertainties upon attainable profits.

Uncovering a general oxidation model of nitrogen-containing oxidant in N-heterocyclic carbene (NHC) catalyzed oxidative reactions of aldehydes

Predicting how oxidants interact with reactive partners to alter the oxidation mechanism is a significant challenge in carbene catalysis. In this study, we investigated several examples to address this issue. Using density functional theory (DFT), we explored N-heterocyclic carbene (NHC)-catalyzed oxidative [2 + 4] annulations of aliphatic aldehydes with α,β-unsaturated ketones, focusing on the role of nitrogen-containing oxidant. Our computational results reveal that a hydrogen-bonding bridge framework, formed during oxidation, is crucial for facilitating π···π stacking interactions between the oxidant and the NHC catalyst. These interactions significantly lower the oxidation energy barrier, enabling a facile hydride transfer. This mechanism was validated across other reactions involving different nitrogen-containing oxidants. Frontier molecular orbital (FMO) analysis demonstrates how the NHC catalyst lowers the cycloaddition energy barrier by altering the orbital overlap from shoulder-to-head to head-to-head. Additionally, this elucidates the origin of stereoselectivity by highlighting energy differences between two reacting components at cycloaddition transition states. The nucleophilic index further predicts the preferred ketone attack site. This work advances our understanding of oxidation mechanisms involving nitrogen-containing oxidants and offers valuable insights for designing potent organic oxidants in organocatalytic oxidative reactions.

Solvent polarity-driven modulation of excited states: A DFT and spectroscopic analysis

The relationship between the photophysical properties of N,N,N’,N’-tetra-p-tolyl-benzidine (TTB) and [1,4-bis[2-[4-[N,N-di(p-tolyl)amino]phenyl]vinyl]benzene (DSB) molecules and solvent polarity was explored through steady-state spectroscopy, femtosecond transient absorption spectroscopy, and quantum chemical calculations. Computational results and steady-state spectra reveal that the lowest singlet excited states of TTB and DSB are primarily characterized by localized excited (LE) states in nonpolar cyclohexane (CHX), whereas intramolecular charge transfer (ICT) components predominate in highly polar acetonitrile (ACN). Compared to TTB, the excited-state potential of DSB demonstrates a heightened sensitivity to solvent polarity, exhibiting larger dipole moments due to enhanced electron transfer enabled by the incorporation of styrene groups. Ultrafast femtosecond transient absorption spectroscopy distinctly shows the transition from LE states in nonpolar CHX to ICT states in highly polar ACN. The deactivation mechanisms were further elucidated to understand how solvent polarity modulates excited states and high quantum yields, providing valuable insights for the design and application of photophysical materials.

Two-set inequalities for the binary knapsack polyhedra

This paper presents two-set inequalities, a class of valid inequalities for knapsack and multiple knapsack problems. Two-set inequalities are generated from two arbitrary sets of variables from a knapsack constraint. This class of cutting planes is not a traditional type of lifting since a valid inequality over a restricted space is not required to start. Furthermore, they cannot be derived using any existing lifting technique. The paper presents a quadratic algorithm to efficiently generate many two-set inequalities. Conditions for facet-defining two-set inequalities are also derived. Computational experiments tested these inequalities as pre-processing cuts versus CPLEX, a high-performance mathematical programming solver, at default settings. Overall, two-set inequalities reduced the time to solve some benchmark multiple knapsack instances to up to 80%. Computational results also showed the potential of this new class of cutting planes to solve computationally challenging binary integer programs.

Enhanced corrosion inhibition performance of 5-amino-3‑bromo-1-methylindazole on copper in sulfuric acid environments

The corrosion inhibitor 5-amino-3‑bromo-1-methylindazole (ABMI) with multiple substituents can effectively protect the copper substrate. According to the electrochemical experiment results, at 298 K, 3 mM ABMI may suppress copper corrosion by 92.1 %. Furthermore, going from 298 K to 308 K raises the temperature at which 3 mM ABMI may continue to suppress corrosion with an efficiency exceeding 90 %. The weight loss test, SEM, AFM, and XRD data all reveal that the presence of ABMI efficiently prevents the corrosion media from dissolving the copper substrate. The ΔGads0 value of ABMI is −32.97 kJ/mol, demonstrating that it works on the metal/solution interface through physical adsorption and chemisorption. The results of molecular dynamics modeling and quantum chemical computation show that ABMI adsorbs to the metal superficies in a nearly parallel way, minimizing the exposure area among the metal superficies with the medium with corrosive substances and providing the best possible protection for copper.

Linamarin Binding to Human Serum Albumin. A Spectroscopic and Molecular Docking Approach

AbstractThe interaction between linamarin (LIN), a cyanogenic glycoside, and human serum albumin (HSA) was studied by multiple spectroscopic techniques and molecular docking simulation. All measurements were performed under physiological conditions. The obtained results (including the binding constants, effective quenching constant and a number of binding sites) showed that the complex of HSA‐LIN is formed. The values of Stern‐Volmer constants (6.70×103, 5.53×103 and 1.95×103) indicate that fluorescence quenching of HSA was static. Results of site marker experiments showed that the binding site of LIN is mainly located in site I (subdomain IIA) of HSA. The thermodynamic parameters showed that binding process occurs spontaneously through hydrophobic interactions. Molecular docking results are in good agreement with experimental data. Furthermore, computational results revealed LIN binds in the cavity of TRP 214, that is, subdomain IIA (site I) of HSA. This comprehensive study provides a deeper insight into ligand binding in HSA which may be useful in drug design and pharmacology.

Graphene with suitable-size nitrogen-doped cavity being an excellent photocatalyst for proton-coupled electron transfer in water splitting

Aiming to attain porous carbon nitride photocatalysts with high specific surface area, abundant active sites, broad absorption range and effective electron-hole separation, we remove carbon rings from graphene and replace all the edge carbon atoms of the cavity with nitrogen atoms. The accurate electronic structures and exciton properties of the proposed materials are revealed by the ab initio many-body Green's function theory. Computational results show that the absorption of the designed materials can cover both the visible and the near-infrared light region. The exciton binding energies of the materials are one order of magnitude lower than those of the typical two-dimensional photocatalyst graphitic carbon nitride. Due to the formation of hydrogen bonds between pyridinic nitrogen atoms and water molecules during water splitting, the key excited-state proton-coupled electron transfer reactions are barrierless. These findings could serve as guidelines for the realization of high-performance metal-free two-dimensional photocatalysts.

Study on the Rules of Ground Settlement and Pipeline Deformation Considering the Combined Effects of Pipeline Damage Leakage and Shield Tunneling Construction

A pipeline with long-term “hidden leakage” will greatly reduce the stability of the ground between the pipeline and tunnel in the process of tunneling through existing pipelines in unsaturated soil. Excessive settlement of the surrounding strata and pipelines can occur when the shield excavation face approaches below a pipeline, which can lead to engineering accidents. This study is based on a self-developed model experimental system for tunneling through an existing pipeline with a double-line tunnel shield. The ground settlement and pipeline deformation caused by shield construction with small-scale and no leakages are investigated. An experimental study is conducted and the accuracy of the results is verified through a comparison with theoretical solutions. The results demonstrate that there is a significant increase in ground settlement and pipeline deformation under the influence of leakage water. It is also determined that the displacement field generated by the excavation of a double-line tunnel is not simply a superposition of the displacement field generated by the excavation of a single-line tunnel. The repeated disturbances caused by the excavation of a double-line tunnel significantly influences the redistribution of the displacement field. Additionally, a three-dimensional (3D) model of shield construction considering the influence of pipeline leakage is established. This study discusses the ground settlement and pipeline deformation patterns caused by changes in the vertical and horizontal leakage diffusion ranges. The computational results indicate that the diffusion depth of a leakage is the primary factor controlling the extent of settlement.

An adaptive shuffled frog-leaping algorithm for flexible flow shop scheduling problem with batch processing machines

Batch Processing Machines (BPM) and transportation are seldom studied simultaneously in Flexible Flow Shop. In this study, Flexible Flow Shop Scheduling Problem (FFSP) with BPM at the last stage and transportation is considered and an adaptive shuffled frog-leaping algorithm (ASFLA) is proposed to minimize makespan. To produce high-quality solutions, a heuristic is employed to produce initial solution, two groups are formed by using all memeplexes, then an adaptive memeplex search is implemented, in which the number of searches is dynamically determined by the quality of the memeplex, an adaptive group search is also conducted by exchanging memeplexes or supporting of the worse memeplex. A novel population shuffling and the worst memeplex elimination are proposed. A number of computational experiments are executed to test the new strategies and performances of ASFLA. Computational results demonstrate that new strategies are effective and ASFLA is a very competitive algorithm for FFSP with BPM and transportation.

Recording provenance of workflow runs with RO-Crate.

Recording the provenance of scientific computation results is key to the support of traceability, reproducibility and quality assessment of data products. Several data models have been explored to address this need, providing representations of workflow plans and their executions as well as means of packaging the resulting information for archiving and sharing. However, existing approaches tend to lack interoperable adoption across workflow management systems. In this work we present Workflow Run RO-Crate, an extension of RO-Crate (Research Object Crate) and Schema.org to capture the provenance of the execution of computational workflows at different levels of granularity and bundle together all their associated objects (inputs, outputs, code, etc.). The model is supported by a diverse, open community that runs regular meetings, discussing development, maintenance and adoption aspects. Workflow Run RO-Crate is already implemented by several workflow management systems, allowing interoperable comparisons between workflow runs from heterogeneous systems. We describe the model, its alignment to standards such as W3C PROV, and its implementation in six workflow systems. Finally, we illustrate the application of Workflow Run RO-Crate in two use cases of machine learning in the digital image analysis domain.

Hydrogen production mechanism and catalytic productivity of Ni-X@g-C3N4 (X = precious and non-precious promoter metals) catalysts from KBH4 hydrolysis under stress loading and atmospheric pressure: Experimental analysis and molecular dynamics approach

In this study, the pressure effect of Ni-based catalysts added a second promoter metal to increase of catalyst performance supported a graphite carbon nitride (g-C3N4) monolayer on hydrogen release mechanisms from potassium boron hydride (KBH4) hydrolysis was investigated using molecular dynamics (MD) method based on tight-binding density functional theory (DFT). The use of the various promoters, such as transition metals (X = Cu, Ta and W) and noble metals (X = Pd, Pt and Rh) with applying a high external pressure was investigated to understand the role on catalytic performance of the Ni-based catalysts under stress loading. The g-C3N4 monolayer doped with Ni-X nano-catalysts was used for efficient H2 release from KBH4 hydrolysis. The computational results show that the number of H2 shows more increment with MD time for NiW and NiRh catalysts than other NiTa and NiCu (transition metals) and NiPd and NiPt (noble metals) under 0 GPa pressure. On the other hand, a notable increase in H2 amount is seen only NiCu and NiRh catalysts under 50 GPa. Also, the mechanism of the H2 production reaction from KBH4 hydrolysis of g-C3N4 doped NiCo catalysts was clarified. High-performance cost metal catalysts such as NiCo was investigated as both experimentally and modeling under atmospheric pressure to enhance its commercial application value. Some experimental applications and analyzes were also performed to measure the accuracy of the modeling for the relevant molecular groups in the system.