Calculation Of Energy Distribution Research Articles

Motorized manipulator of metal foils for degrading heavy ion beam energy

In experiments involving the synthesis of super-heavy elements through heavy ion reactions, it was crucial to precisely adjust the mean energy of the heavy ion beam to identify the narrow peaks of the excitation functions. A motorized manipulator was developed to degrade the heavy ion beam, enabling the adjustment of the mean energy in finer increments and faster than was achievable by the cyclotron alone. Thin metal foils used as ion beam energy degraders were positioned on an aluminum mount with windows. The ion beam traverses these degraders, leading to energy loss, and the final energy can be adjusted to the desired value by varying the effective thickness of the foils. This study includes a calculation of the ion beam energy after energy loss, along with an experimental evaluation of energy loss straggling and a calculation of energy distribution inside the target. The tests carried out revealed that simulations may underestimate beam energy loss straggling, highlighting the importance of experimental measurements of the beam energy distribution for real material dimensions.

Study on roadway roof deformation and coal pillar energy accumulation instability

To address coal pillar instability, the study focuses on the 3−1 coal seam coal pillar at Nanliang Coal Mine. It analyzes the bending deformation energy of the main roof and the pre-yield elastic energy of the coal pillar’s elastic zone through theoretical analysis, similar simulation, and field measurements. The formula for the bending elastic energy of the main roof is derived by establishing the mechanical model of the roadway’s main roof near the goaf side. Based on the side abutment stress distribution of the coal pillar, the calculation of the pre-yield elastic energy distribution along the width direction of the coal pillar’s elastic zone is conducted, leading to the derivation of the instability energy criterion for the coal pillar. The range analysis method is used to analyze the influencing factors and distribution patterns of the bending elastic energy of the main roof and the pre-yield elastic energy of the coal pillar’s elastic zone. Findings indicate that the main roof’s tensile strength is the primary factor influencing bending elastic energy. Higher tensile strength of the main roof, and smaller load, larger thickness and elastic modulus on the overlying strata, lead to higher bending elastic energy in the main roof. The internal friction angle, width of the coal pillar, and elastic modulus of the coal seam notably impact the pre-yield elastic energy of the coal pillar’s elastic zone. A larger internal friction angle and coal pillar width, along with a smaller elastic modulus, result in higher pre-yield elastic energy in the coal pillar’s elastic zone. Using the working face of 3−1 coal seam in Nanliang Coal Mine as the engineering context, the study calculates the minimum coal pillar width required for stability. Physical simulations and field monitoring demonstrate that with a 9 m—wide coal pillar, there is no apparent deformation or failure in the surrounding rock of the roadway, indicating good internal rock stability.

Tandem Energy-Analyzer/Mass-Spectrometer Measurements of an Ionic Liquid Ion Source

Ionic liquid ion sources (ILISs) produce charged particle beams by using a strong electric field to extract and accelerate molecular ions and ion clusters from liquid propellant. The wide variety of emitted species and the fragmentation of metastable ion clusters lead to broad distributions of energy and mass among plume species. Quantifying those distributions is critical to understanding ILIS physics and ILIS performance in a particular application. Here, we use an electrostatic energy analyzer in tandem with a mass spectrometer (EA/MS) to measure mass spectra for various energy ranges in the plume of an ILIS operating with the electrospray propellant EMI-BF4. Those spectra were used to calculate energy distributions for major plume species, probed at the entrance of the EA/MS instrument. Those measurements suggest that 12% of the plume (by current fraction) is composed of species formed by ion clusters that fragment more than once prior to reaching the instrument. For the first time, we estimate the composition of the plume within the electric field of the ion source from experimental measurements. That analysis shows that at least 10% of plume current was emitted as trimers, and more than 3% was emitted as larger species.

Calculation of Energy and Angular Distributions of Electrons Produced in Intermediate-Energy p + H2 Collisions

We extend the two-centre wave-packet convergent close-coupling approach to doubly differential ionisation in proton collisions with H2 to intermediate projectile energies. The results for the doubly differential cross section at projectile energies from 48 to 200 keV are presented as a function of the energy and angle of emitted electrons. We consider a wide range of emission angles from 10 to 160∘, and compare our results to experimental data, where available. Excellent agreement between the presented results and the experimental data was found, especially for emission angles less than 130∘. For very large backward emission angles our calculations tended to slightly overestimate the experimental data when energetic electrons are ejected and the doubly differential cross section is very small. This discrepancy may be due to the large uncertainties in the experimental data in this region and the model target description. Overall, the present results show significant improvement upon currently available theoretical results and provide a consistently accurate description of this process across a wide range of incident energies.

Spectroscopic investigations, quantum chemical, drug likeness and molecular docking studies of methyl 1-methyl-4-nitro-pyrrole-2-carboxylate: A novel ovarian cancer drug

Density functional theory (DFT) calculation was used to analyse the structural and vibrational properties of Methyl 1-Methyl-4-nitro-pyrrole-2-carboxylate (MMNPC) using the cc-pVTZ basis set. The potential energy surface scan and the most stable molecular structure were optimized using Gaussian 09 program. A potential energy distribution calculation was used to calculate and assign vibrational frequencies using the VEDA 4.0 program package. The Frontier Molecular Orbitals (FMOs) were analysed to determine their related molecular properties. Ab initio density functional theory (B3LYP/cc-pVTZ) method with basis set was used to calculate 13C NMR chemical shift values of MMNPC in the ground state. Fukui function and molecular electrostatic potential (MEP) analysis confirmed the bioactivity of the MMNPC molecule. The charge delocalization and stability of the title compound were studied using natural bond orbital analysis. All experimental spectral values from FT-IR, FT-Raman, UV–VIS, and 13C NMR are in good agreement with the value calculated by the DFT. Molecular docking analysis was carried out to find the MMNPC compound that can be used as a potential drug development candidate for ovarian cancer.

Spectroscopic Characterization, Quantum Chemical Studies, Molecular Docking and Drug Likeness of 5-Acetyl-2,4 Dimethyl-1H-Pyrrole-3-Carboxylic Acid as a Potent Anti-melanoma Drug

In the present study, 5-Acetyl-2,4-Dimethyl-1H-Pyrrole-3-Carboxylic acid (ADPC) were characterized by spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis, and NMR techniques. The optimized geometrical parameters and vibrational frequencies are assigned of based on Potential Energy Distribution (PED) calculation. DFT calculations were carried out. The experimental spectral values were in good agreement with the values calculated by the DFT. The Frontier molecular orbitals (FMOs) were carried out to study the energy gap and other related molecular properties. Ultraviolet-visible spectrum was simulated and observed. The charge delocalization and stability of title compound were studied using natural bond orbital analysis. Fukui function and molecular electrostatic potential (MEP) analysis predict the sites favorable for electrophilic and nucleophilic attack. Molecular docking analysis was performed against the B-Raf, Interleukin-13, HIV GP41, and Plasmepsin I protein receptors. The ADPC ligand shows a good degree of inhibition against melanoma caused by B-Raf genes. As a result, current research is paving the way for the development of new drugs to treat skin cancer.

Quantum chemical, spectroscopic and molecular docking studies on methyl 2-chloro-6-methyl pyridine-4-carboxylate: A potential inhibitor for irritable bowel syndrome.

The methyl 2-chloro-6-methyl pyridine-4-carboxylate (MCMP) was studied using quantum chemical density functional theory (DFT) approach. The DFT/B3LYP method with cc-pVTZ basis set was employed to obtain the optimized stable structure and vibrational frequencies. The potential energy distribution (PED) calculations were used to assign the vibrational bands. The 13C NMR spectrum of MCMP molecule was simulated by the Gauge-Invariant-atomic orbital (GIAO) method using DMSO solution and the corresponding chemical shift values were calculated and observed. The maximum absorption wavelength was obtained using TD-DFT method and were compared with the experimental values. The bioactive nature of the MCMP compound was identified using the FMO analysis. The possible sites of electrophilic and nucleophilic attack were predicted using the MEP analysis and local descriptor analysis. The pharmaceutical activity of the MCMP molecule is validated through the NBO analysis. The molecular docking analysis confirms that the MCMP molecule can be used in the drug designing for the treatment of irritable bowel syndrome (IBS).

DFT Studies and Acetylcholinesterase Inhibition Capacity Analysis of an Adamantane-Isothiourea Derivative via Docking and MD Calculations

In this work, 4-bromobenzyl(Z)-N'-(adamantan-1-yl)-4-phenylpiperazine-1-carbothioimidate (4BAPC), an adamantane-isothiourea derivative, was studied through density functional theory (DFT) at the M06-2X/6 − 311 + G(2df,2p) level of theory, where its structural, vibrational, and quantum-chemical properties were comprehensively described. The analysis of the IR and Raman frequencies, with the help of potential energy distribution (PED) calculation, allowed the assignment of several characteristic vibrations that may be used in the identification of other adamantane-isothiourea derivatives. Solvation-free energy (SFE) calculations in water, ethanol, acetone, and chloroform were carried out, where acetone and chloroform showed the most negative values, −23.34 and −23.33 kcal/mol, respectively, suggesting that these two solvents better solubilize 4BAPC. Also, the SFE value in water, −10.49 kcal/mol, indicates good solubility in an aqueous medium. FMOs, MEP, ALIE surfaces, and Fukui indices calculations allowed to identify that the most reactive sites of 4BAPC comprise the aromatic rings and piperazine moiety. Acetylcholinesterase (AChE) inhibition capacity presented by 4BAPC was evaluated through molecular docking and molecular dynamics (MD) calculations. Docking binding affinity and MMPBSA binding energy showed, respectively, values of −9.2 and −29.954 kcal/mol, which indicates strong evidence for the AChE inhibitory potential by 4BAPC.

Virtual screening, molecular docking, molecular dynamics and quantum chemical studies on (2-methoxy-4-prop-2-enylphenyl) N-(2-methoxy-4-nitrophenyl) carbamate: a novel inhibitor of hepatocellular carcinoma

HDAC protein is associated with hepatocellular carcinoma. Different medicinal plants were selected for this study to analyze the inhibitory efficacy against the target protein, HDAC. Using virtual screening, we filtered out the best compounds, and molecular docking (XP) was carried out for the top compounds which filtered out. The molecular docking results showed that the title compound (2-methoxy-4-prop-2-enylphenyl) N-(2-methoxy-4-nitrophenyl) carbamate (MEMNC) has the highest docking score of about −7.7 kcal/mol against the targeted protein histone deacetylase (HDAC) compared with the other selected phytocompounds. From the molecular dynamics analysis, the RMSD and RMSF plots depicted the overall stability of the protein–ligand complex. Toxicity properties show the acceptable range of various kinds of toxicity that were predicted using the ProTox-II server. In addition, DFT quantum chemical and physicochemical properties of the MEMNC molecule were reported. Initially, the molecular structure of the MEMNC molecule was optimized and harmonic vibrational frequencies were calculated using DFT/B3LYP method with a cc-pVTZ basis set using Gaussian 09 program. The calculated vibrational wavenumber values were assigned based on Potential Energy Distribution calculations using the VEDA 4.0 program and correlated well with the previous literature values. The molecule has bioactivity as a result of intramolecular charge transfer interactions, as demonstrated by frontier molecular orbital analysis. Molecular electrostatic potential surface and Mulliken atomic charge distribution analyses validate the reactive sites of the molecule. Thus, the title compound can be used as a potential inhibitor of HDAC protein, which paves the way for designing novel drugs to treat Hepatocellular carcinoma.Communicated by Ramaswamy H. Sarma

Protein superglue inspired in-situ one-step site-specific immobilization of beta2-adrenoceptor and its application in bioactive compound screening from Cortex Magnoliae Officinalis

The platforms based on immobilization of transmembrane proteins have become an effective way to study drug-protein interaction and identify new leads for drug discovery. Herein, we exploited the protein superglue (i.e. SpyTag-SpyCatcher chemistry) for site-specific, oriented, and in-situ one-step beta2-adrenoceptor (β2-AR) immobilization. SpyCatcher was used as a fusion tag at the C-terminal of β2-AR and the macroporous silica gels were functionalized with the SpyTag peptide. Immobilization was realized by immersing the gels into the E.coli cell lysate containing β2-AR-SpyCatcher. Characterization of the functionalized gels was performed by X-ray photoelectron spectroscopy and fluorescence microscopy. Adsorption energy distribution calculation, injection amount dependent analysis (IADA) and nonlinear chromatographic were used for receptor-ligand interaction analysis. The affinity rank order of four ligands to the receptor was tulobuterol> chlorprenaline> salbutamol> terbutaline, which showed highly consistent with data from the radioligand binding assay and the β2-AR column prepared by HaloTag technology. Magnolol and honokiol were screened from Cortex Magnoliae Officinalis and proved to promote the expression of the receptor in human airway smooth muscle cells. Our work unraveled the great potential to generate good bioactivity of the immobilized β2-AR through Spy toolbox. This technology can be extended to the immobilization of other functional proteins, providing a better alternative in the field of bioanalysis, biosensing, and separation science.

Site-selective covalent immobilization of PPARγ using a label-free strategy for chromatographic study

The development of site-selective covalent protein immobilization strategies is crucial for many protein-based bioanalytical assays. Herein, we proposed a label-free, site-selective, covalent immobilization strategy for the functionalization of PPARγ on GW9662 modified macroporous silica gels. The gels were characterized by X-ray photoelectron spectroscopy (XPS) and scanning electron microscope (SEM). Molecular docking in combination with competitive study, adsorption energy distribution (AED) calculation, and frontal analysis were used to investigate the binding of ligands with GW9662 occupied PPARγ. Docking results indicated that rosiglitazone, pioglitazone, and gensenoside Rh1 could cooperatively bind to the receptor with GW9662. Competitive studies revealed that the three ligands bond with PPARγ through the same site in the presence of GW9662. AED calculation showed one type of binding site for the three ligands on the receptor. Due to the presence of GW9662, the affinities of the three ligands ((2.35 ± 0.05) × 105 M−1 for rosiglitazone, (1.27 ± 0.02) × 105 M−1 for pioglitazone, and (3.18 ± 0.13) × 105 M−1 for gensenoside Rh1) with PPARγ were one or two orders of magnitude smaller than the literature reported values. The good performance of the immobilized PPARγ provided an opportunity for application in receptor-ligand interactions and cooperative partner screening. Our strategy is, therefore, a promising way to realize the label-free, covalent immobilization of functional proteins.

Enhanced Carbon Capture Behavior of Carbon Fibers via Ionic Liquid Modification

AbstractCarbon‐based materials are widely deployed in carbon capture but are only limited to physisorption procedures. Further extending functionalized carbon materials to CO2 chemisorption under low CO2 concentration is highly desirable yet challenging. Herein, a carbon fiber composed of solely ultra‐micropores (∼0.45 nm) was deployed as the precursor to avoid the pore blocking effect, which was modified by superbase‐derived ionic liquids (ILs) containing strong interaction sites with CO2. By forming a thin coating layer on the surface, the as‐afforded surface‐functionalized fiber materials demonstrated enhanced CO2 uptake capacity and improved CO2 sorption kinetics, as evaluated by both the volumetric method and thermogravimetric analysis, as well as the calculated energy distribution curves. The achievements made in this work provide guidance on the functionalization of carbon‐based materials towards enhanced CO2 chemisorption by forming a thin layer of selected IL coating.

Quantum chemical, spectroscopic and molecular docking investigations of potential pulmonary fibrosis drug methyl 2-chloro 4-iodonicotinate.

In this work, the methyl 2-chloro 4-iodonicotinate (MCIN) was investigated to study the structural, spectroscopic and electronic properties using density functional theory (DFT) quantum chemical calculations. The most stable structure of MCIN was optimized by DFT/B3LYP method with a LanLD2Z basis set. The optimized parameters and vibrational wavenumbers were determined. The vibrational task of the molecule was done by potential energy distribution calculations. The 13 C NMR spectrum of the MCIN molecule was simulated by the Gauge-Invariant-Atomic Orbital method using a dimethyl sulfoxide solution and the isotropic chemical shift values of the molecule were calculated and observed. Ultraviolet-visible spectra were simulated and observed. The pharmaceutical activity was predicted using frontier molecular orbital and natural bond orbital analysis. The reactive sites of the MCIN molecule were determined using Mulliken atomic charge distribution, molecular electrostatic potential surface and the local reactivity analysis. The molecular docking analysis confirms that the title molecule can be used in drug design for the treatment of pulmonary fibrosis.

Quantum chemical and molecular docking studies on N-tert-butoxycarbonyl (Boc)-3-aminomethyl pyridine: A potential bioactive agent for the treatment of amyotrophic lateral sclerosis

The novel N-tert-butoxycarbonyl (Boc)-3-aminomethyl pyridine (NBAMP) was analyzed by density functional theory (DFT) quantum chemical method. The B3LYP method with 6–311++ G (d,p) basis set were employed to obtain the optimized structure, vibrational wavenumbers, electronic properties and the molecular electrostatic potential surface (MEP). The vibrational frequencies were assigned using the potential energy distribution (PED) calculation. UV-Vis spectrum was simulated by TD-DFT method, which is also observed experimentally. The 13C NMR spectrum of NBAMP molecule was simulated and observed using Gauge-Invariant-atomic orbital (GIAO) method with DMSO solution and their chemical shifts were calculated and observed. The natural bond orbital analysis (NBO) was used to predict the donor-acceptor interactions. The reactive sites were obtained by fukui function analysis. The nucleophilic and electrophilic sites were predicted by molecular electrostatic potential surface (MEP). The mulliken atomic charge distribution was calculated for NBAMP molecule. Intra-molecular charge transfer was predicted by frontier molecular orbitals (FMO) and NBO. To identify the potential applications of the NBAMP molecule, the molecular docking analysis was carried out and the molecular docking results revealed that the NBAMP molecule may be useful for drug designing in the treatment of amyotrophic lateral sclerosis.

Minimizing defects and controlling the morphology of laser welded aluminum alloys using power modulation-based laser beam oscillation

Due to sensitivity to heat, laser welding of aluminum alloys is always accompanied by serious defects such as porosity and cracks, which restricts their wide application for structures of lightweight applications. Beam oscillating welding can potentially eliminate these defects to a large extent but with shortcoming of low heat utilization rate. For better solution, a Full Domain Power Modulation (FDPM) system was promoted to conduct bead-on-plate welding tests of 6061 aluminum alloys using circular oscillation. The impact of three welding modes (traditional Laser Welding, Constant Power (CP), Gradient Power (GP)) and oscillation frequency on the weld morphology, porosity, and microstructure was examined by Optical Microscopy (OM), Electron backscatter diffraction patterns (EBSD) and industrial Computed Tomography (CT). The results demonstrated that at the same frequency, the weld depth-to-width ratio in GP mode exceeded the CP mode. The strong stirring effect promoted the pores to escape and increased the heterogeneous nucleated particles of the molten pool, which yielded the lowest weld porosity and the largest equiaxed crystal ratio in GP mode. The mechanism of porosity removal and grain refinement was determined based on the calculated energy distribution. This study provides a brand new approach for porosity inhibition and microstructure optimization of laser-welded aluminum alloys.

Multiscale energy reduction of amine-based absorbent SO2 capture technology: Absorbent screening and process improvement

The high total regeneration energy consumption (Qtot) limits the industrial application of amine-based absorbent SO2 capture technology, and regeneration energy consumption can be divided into desorption reaction heat (Qdes), latent heat consumption (Qlat) and sensible heat consumption. This work focused on developing an energy-efficient SO2 capture technology through amine-based adsorbent screening and process improvement, in which desorption reaction heat, being the internal cause of high regeneration energy consumption, was only related to the type of adsorbent. An absorbent screening method was established with SO2 absorption capacity (α) and desorption reaction heat values as indicators. The screening results showed the functional relationship of Qdes-α for five organic diamines ethylenediamine (EDA), piperazine (PZ), N-hydroxyethylpiperazine (HEP), N, N'-dihydroxyethylpiperazine (DIHEP), and N-hydroxyethyl-N'-hydroxypropylpiperazine (HEHPP)): according to αEDA > αPZ > αHEHPP > αHEP > αDIHEP, Qdes(EDA) > Qdes(PZ) > Qdes(HEHPP) > Qdes(DIHEP) > Qdes(HEP). The latent heat consumption and sensible heat consumption were related to process configuration, and N-methyldiethanolamine (MDEA), EDA, PZ and HEP were screened as amine-based absorbers for process modeling. The energy analysis showed that the order for regeneration energy consumption of the four absorbents followed Qtot(MDEA) > Qtot(EDA) > Qtot(PZ) > Qtot(HEP), and the energy distribution calculations showed that latent heat consumption had the largest proportion in regeneration energy consumption. Three improved processes (the rich-split, the lean-flash heat pump and the top-steam heat pump processes) were designed to recover the energy available in the system. Compared to the conventional process, the top-steam heat pump case could greatly reduce the regeneration energy consumption, and the Qtot values of the four absorbents (MDEA, EDA, PZ, and HEP) in the top-steam heat pump case were 4.28 GJ·t−1 SO2, 3.10 GJ·t−1 SO2, 3.13 GJ·t−1 SO2 and 3.68 GJ·t−1 SO2, respectively. According to technical and economic analyses, the top-steam heat pump case under the PZ absorbent system had the most potential for the flue gas SO2 capture process.

Theoretical study of threshold intensity dependence on gas pressure in the breakdown of helium by CO2 laser radiation: Influence of preionization mechanism

An electron cascade model adapted to provide a thorough understanding of the physical mechanisms involved in CO2 laser-induced helium plasma is presented. The model combines a time-dependent calculation of the electron energy distribution with rate equations, describing how the population of excited states changes [Y. E. E.-D. Gamal and G. Abdellatif, Appl. Phys. B 117(1), 103 (2014)]. It encountered the possible elastic and inelastic electron collisional processes that enhance the electrons' growth, leading to gas breakdown. The analysis explores the experimental threshold intensity dependency on gas pressure [J. J. Camacho et al., Spectrochim. Acta, Part B 66(1), 57 (2011)]. The measurements are carried out using 9.621 μm over pressure in the range from 12.0 to 87.0 kPa. Since multiphoton ionization is improbable, ionization proceeds via the inverse bremsstrahlung absorption. In this experiment, the ignition of this process is initiated by the experimentally assumed pre-breakdown approach. No experimental estimation was given for the initial electron density. The electron diffusion and the loss of electron energy through elastic collisions have no contribution to this experiment. The calculations of the threshold intensity are performed to determine the initial electron density. The model's validity is assured by the reasonable agreement between the calculated thresholds, and the measured ones are only achieved at a specific initial electron value for each gas pressure. Over pressure exceeding 30.0 kPa, the agreement was reasonable in the presence of recombination losses. The threshold intensity is controlled by the initial electron density for lower pressures. The analysis showed how the gain and loss of electrons control the breakdown threshold for helium concerning the determined initial electron density for the tested pressures.

Electronic, spectroscopic, molecular docking and molecular dynamics studies of neutral and zwitterionic forms of 3, 4-dihydroxy-l-phenylalanine: A novel lung cancer drug

The 3, 4-dihydroxy-l-phenylalanine (L-DOPA) is used as an effective drug for the treatment of Parkinson's disease and also used as a precursor of many alkaloids. In the present study, the most stable optimized structures of l-DOPA in neutral and zwitterionic forms were predicted by the B3LYP functional method with cc-pVTZ basis set. The theoretical vibrational frequencies were assigned based on the potential energy distribution calculations using VEDA 4.0 and compared experimentally with the available FT-IR and Raman data. The lack of negative values in the calculated vibrational frequencies implies that the optimized geometries of the studied molecules are located at the local minima on the potential energy surfaces. The π→ π* and the n→ π* electronic transitions of the l-DOPA molecules were predicted from the theoretically simulated ultraviolet-visible spectra obtained in COSMO as a model of solvation. The frontier molecular orbitals are plotted, and the related molecular properties are calculated and discussed. The Mulliken atomic charge distribution calculations and the molecular electrostatic potential surfaces were simulated to confirm the reactive sites of the molecules under consideration. The natural bond orbital (NBO) analysis proves the bioactivity of each form of l-DOPA molecule. The molecular docking analysis reveals that the zwitterion l-DOPA molecule has a strong binding affinity towards the AKT targeted protein used in the treatment of lung cancer compared to the neutral l-DOPA molecule. The reliability of the docking results is validated from the data of the molecular dynamics simulations. Hence, the present study paves the way for designing the novel drugs for the treatment of lung cancer.

Higher-order non-global logarithms from jet calculus

Non-global QCD observables are characterised by a sensitivity to the full angular distribution of soft radiation emitted coherently in hard scattering processes. This complexity poses a challenge to their all-order resummation, that was formulated at the leading-logarithmic order about two decades ago. In this article we present a solution to the long-standing problem of their resummation beyond this order, and carry out the first complete next-to-leading logarithmic calculation for non-global observables. This is achieved by solving numerically the recently derived set of non-linear differential equations which describe the evolution of soft radiation in the planar, large-Nc limit. As a case study we address the calculation of the transverse energy distribution in the interjet rapidity region in e+e−→ dijet production. The calculation is performed by means of an algorithm that we formulate in the language of jet-calculus generating functionals, which also makes the resummation technique applicable to more general non-global problems, such as those that arise in hadronic collisions. We find that NLL corrections are substantial and their inclusion leads to a significant reduction of the perturbative scale uncertainties for these observables. The computer code used in the calculations is made publicly available.

A wave finite element approach for modelling wave transmission through laminated plate junctions

We present a numerical method for computing reflection and transmission coefficients at joints connecting composite laminated plates. The method is based on modelling joints with finite elements with boundary conditions given by the solutions of the wave finite element method for the plates in the infinite half-spaces connected to the joint. There are no restrictions on the number of plates, inter-plate angles, and material parameters of individual layers forming the composite. An L-shaped laminated plate junction is discussed in more detail. Comparisons of numerically predicted scattering coefficients with semi-analytical solutions for the selected structures are presented. The results obtained are essential for statistical energy analysis and dynamical energy analysis based calculations of the wave energy distribution in full built-up structure.