Unusual Features Research Articles

Optical activity and linear electrooptic response in the paraelectric subphase of an achiral ferroelectric nematic compound

ABSTRACTPolarizing optical microscopy and electro optics are used to study a compound with constituent non-chiral molecules, DIO, known to exhibit three nematic phases, namely N, Nx and ferronematic NF. N is found to be a conventional nematic but shows two additional unusual features: the presence of optically active domains and a linear electro optic response to the applied signal. The optical activity is explained by a segregation of the stable helical conformers of the opposite sense; these preferring to form domains with an optical rotation of ±4°/μm. This is the first example of helical segregation observed in non-chiral molecules in the high temperature nematic phase. Unlike the ordinary nematic liquid crystalline material, this compound shows a linear electro optical response to the applied electric field, thereby confirming the polar nature of this phase. NF is the ferroelectric nematic as reported previously. The strong polar azimuthal surface interaction energy in the NF phase stabilises a homogeneous structure in planar-aligned cells that are rubbed parallel and gives a twisted structure in cells rubbed antiparallel.

Fluctuation-induced dispersion forces on thin DNA films.

In this work, the calculation of Casimir forces across thin DNA films is carried out based on the Lifshitz theory. The variations of Casimir forces due to the DNA thicknesses, volume fractions of containing water, covering media, and substrates are investigated. For a DNA film suspended in air or water, the Casimir force is attractive, and its magnitude increases with decreasing thickness of DNA films and the water volume fraction. For DNA films deposited on a dielectric (silica) substrate, the Casimir force is attractive for the air environment. However, the Casimir force shows unusual features in a water environment. Under specific conditions, switching sign of the Casimir force from attractive to repulsive can be achieved by increasing the DNA-film thickness. Finally, the Casimir force for DNA films deposited on a metallic substrate is investigated. The Casimir force is dominated by the repulsive interactions at a small DNA-film thickness for both the air and water environments. In a water environment, the Casimir force turns out to be attractive for a large DNA-film thickness, and a stable Casimir equilibrium can be found. The influences of electrolyte screening on the Casimir pressure of DNA films are also discussed at the end. In addition to the adhesion stability, our finding could be applicable to the problems of condensation and decondensation of DNA, due to fluctuation-induced dispersion forces.

Characterisation of acetogen formatotrophic potential using Eubacterium limosum.

Formate is a promising energy carrier that could be used to transport renewable electricity. Some acetogenic bacteria, such as Eubacterium limosum, have the native ability to utilise formate as a sole substrate for growth, which has sparked interest in the biotechnology industry. However, formatotrophic metabolism in E. limosum is poorly understood, and a system-level characterisation in continuous cultures is yet to be reported. Here, we present the first steady-state dataset for E. limosum formatotrophic growth. At a defined dilution rate of 0.4 d-1, there was a high specific uptake rate of formate (280 ± 56mmol/gDCW/d; gDCW = gramme dry cell weight); however, most carbon went to CO2 (150 ± 11mmol/gDCW/d). Compared to methylotrophic growth, protein differential expression data and intracellular metabolomics revealed several key features of formate metabolism. Upregulation of phosphotransacetylase (Pta) appears to be a futile attempt of cells to produce acetate as the major product. Instead, a cellular energy limitation resulted in the accumulation of intracellular pyruvate and upregulation of pyruvate formate ligase (Pfl) to convert formate to pyruvate. Therefore, metabolism is controlled, at least partially, at the protein expression level, an unusual feature for an acetogen. We anticipate that formate could be an important one-carbon substrate for acetogens to produce chemicals rich in pyruvate, a metabolite generally in low abundance during syngas growth. KEY POINTS: First Eubacterium limosum steady-state formatotrophic growth omics dataset High formate specific uptake rate, however carbon dioxide was the major product Formate may be the cause of intracellular stress and biofilm formation.

Analysis of silica gel desiccant application in fuel storage tanks model to reduce palm oil-based biodiesel degradation

The need for a cleaner and more efficient engine arises as regulations on emissions become more stringent. besides increasing pollution and inefficiency concerns, manufacturing expenses are also on the upswing. As around 20% of all the energy used goes toward reducing friction, effective lubrication is a potential solution to the issues of efficiency, emissions, and engine wear. Several nanoparticles are being tried as potential performance-enhancing additions for engine oils. By sliding, polishing, rolling, and forming a third body, nanoparticles can improve liquid lubrication and lessen the contact between sliding surfaces. Because of its unusual characteristics, hexagonal boron nitride proven itself as a viable substitute for traditional inorganic solid lubricants. There has been a lot of study on how adding hBN nanoparticles to lubricating oil affects internal combustion engines. The impact of hBN as oil nano additions on engine fuel consumption, pollutants, and wear rate is the subject of this review study. Several studies show that hexagonal boron nitride, when added to engine oil, decreases the oil’s coefficient of friction (COF) and raises its thermal conductivity. From these improvements, lower fuel consumption, higher engine performance, lower exhaust gas emission, and prolonged moving parts wear rate are achieved for an internal combustion engine. This improvement will be beneficial to both operational and economic aspects.

Hemophagocytic lymphohistiocytosis as a rare complication of dengue haemorrhagic fever: a case report

BackgroundHaemophagocytic lymphohistiocytosis (HLH) is an uncommon systemic inflammatory syndrome that can happen secondary to numerous conditions. It rarely occurs due to dengue infection causing significant mortality and morbidity even with appropriate treatment. The outcome is further poor if the diagnosis of HLH is delayed or left untreated. Therefore, a high degree of clinical suspicion is paramount in diagnosing HLH.Case presentationA 17-year-old Sinhalese boy was admitted to a tertiary care hospital in Sri Lanka with a 4-day history of fever, headache, nausea, vomiting, and diarrhea. He was hemodynamically stable, and the serological investigation confirmed a dengue infection. On the fifth day of fever, he entered the critical phase of dengue infection, confirmed by ultrasound evidence of plasma leaking. However, he had ongoing high fever spikes during the critical phase, and even after the critical phase was over, the fever spikes continued. Simultaneously, hepatosplenomegaly was noticed, and he showed persistent thrombocytopenia, neutropenia, and anemia despite the resolution of the critical phase. Further, the workup revealed a serum ferritin level of > 3000 ng/mL triglyceride level of 314 mg/dL, and the bone marrow biopsy revealed an increased haemophagocytic activity. Secondary HLH was diagnosed on the basis of criteria used in the HLH-2004 trial and successfully managed with intravenous dexamethasone 10 mg/body surface area/day for the first 2 weeks, followed by a tapering regimen over 8 weeks.ConclusionThis case emphasizes the need to consider HLH as a potential complication when persistent fever and cytopenias are present after recovering from dengue fever, particularly in patients with unusual clinical features like hepatosplenomegaly. Early recognition and prompt treatment with appropriate immunosuppressive therapy, such as intravenous dexamethasone, can lead to a successful response and good prognosis.

Surgical management of a rare giant ovarian serous cystadenoma with distinctive clinical manifestations

Abstract Giant ovarian cysts are categorized with sizes >10 cm. After reaching huge diameters, these rare tumors cause clinical symptoms such as nausea, vomiting or abdominal pain. We present a 29-year-old woman with a giant unique cystadenoma represented with unusual clinical features like low back pain and progressive constipation. Specific imaging methods demonstrated an adnexal lesion in the form of an enormous ovarian cyst; afterward, an open laparotomy was recommended to access the abdominal cavity. The critical role of timely diagnosis and accurate workups for giant ovarian cysts in increasing patients’ life expectancy and quality of life is discussed.

Effective connectivity analysis of brain networks of mathematically gifted adolescents using transfer entropy

Using functional neuroimaging, electrophysiological techniques and neural data processing techniques, neuroscientists have found that mathematically gifted adolescents exhibit unusual neurocognitive features in the activation of task-related brain regions. Hemispheric information interaction, functional reorganization of networks, and utilization of task-related brain regions are beneficial to rapid and efficient task processing. Based on Granger causality channel selection, the transfer entropy (TE) value between effective channels was computed, and the information flow patterns in the directed functional brain networks derived from electroencephalography (EEG) data during deductive reasoning tasks were explored. We evaluated the workspace configuration patterns of the brain network and the global integration characteristics of separated brain regions using node strength, motif, directed clustering coefficient and characteristic path length in the brain networks of mathematically gifted adolescents with effective connectivity. The empirical results demonstrated that a more integrated functional network at the global level and a more efficient clique at the local level support a pattern of workspace configuration in the mathematically gifted brain that is more conducive to task-related information processing.

HiggsTools: BSM scalar phenomenology with new versions of HiggsBounds and HiggsSignals

The codes HiggsBounds and HiggsSignals compare model predictions of BSM models with extended scalar sectors to searches for additional scalars and to measurements of the detected Higgs boson at 125GeV. We present a unification and extension of the functionalities provided by both codes into the new HiggsTools framework. The codes have been re-written in modern C++ with native Python and Mathematica interfaces for easy interactive use. We discuss the user interface for providing model predictions, now part of the new sub-library HiggsPredictions, which also provides access to many cross sections and branching ratios for reference models such as the SM. HiggsBounds now implements experimental limits purely through json data files, can better handle clusters of BSM particles of similar masses (even for complicated search topologies), and features an improved handling of mass uncertainties. Moreover, it now contains an extended list of Higgs-boson pair production searches and doubly-charged Higgs boson searches. In HiggsSignals, the treatment of different types of measurements has been unified, both in the χ2 computation and in the data file format used to implement experimental results. Program summaryProgram title:HiggsToolsCPC Library link to program files:https://doi.org/10.17632/b25smy28cj.1Developer's repository link:https://gitlab.com/higgsbounds/higgstoolsLicensing provisions: GPLv3Programming language:C++, Python, MathematicaJournal reference of previous version: P. Bechtle, O. Brein, S. Heinemeyer, G. Weiglein, K.E. Williams, Comput. Phys. Commun. 182 (2011), 2605-2631Does the new version supersede the previous version?: YesReasons for the new version: This version extends the functionality of the previous versions and is re-written in modern C++.Summary of revisions: List of included Higgs-boson searches and Higgs-boson rate measurements has been expanded.Nature of problem: Determine whether a parameter point of a given model is excluded or allowed by LEP and LHC Higgs boson search results, and whether this model point is in agreement with the LHC Higgs-boson rate measurements.Solution method: Exclusion by Higgs boson searches: The most sensitive channel from LEP and LHC searches is determined and subsequently applied to test this parameter point for each Higgs boson of the model under consideration. The test requires as input, model predictions for the Higgs boson masses, branching ratios and ratios of production cross sections with respect to reference values. Agreement with LHC Higgs-boson rate measurements: A χ2 value is calculated based on the available LHC rate measurements. This calculation requires as input model predictions for the Higgs boson(s) at ∼125 GeV.Additional comments including restrictions and unusual features: Assumes that the narrow width approximation is applicable in the model under consideration and that the model does not predict a significant change to the signature of the background processes or the kinematical distributions of the signal cross sections.

Phonon instability of a multi-principal element alloy

It is a common wisdom that the emergence of plasticity in crystalline solids is accompanied by the collapse of the softest vibrational mode. However, the recent advance in the multi-principal element alloys (MPEAs) complicates this scenario with essential local chemical inhomogeneity rendered by formation of the chemical short-range order (CSRO) via strong enthalpic interaction between specific atom pairs. Here we develop a set of computational metrics to characterize the features of phonons and the instability pathway in a prototypical ternary CoCrNi MPEA by atomistic simulations. There exists strong anharmonicity in MPEA quantified by a large Gr\"uneisen parameter, which is modulated by the degree of CSRO. Both localized and extended vibrational modes exist at either low- or high-frequency vibrations, whereas extremely high-frequency modes prefer local vibration. Introduction of CSRO increases the phonon density of states at high frequency and reduces the degree of anharmonicity. Therefore, CSRO enhances elastic stability. Upon loading, phonon instability occurs via annihilation of the softest mode, akin to the scenario seen in conventional crystals. However, softening of several low-frequency modes occurs simultaneously in MPEA, and it is the cooperative softening of them that leads to the onset of plasticity. Amid phonon instability, essential variations in the Gr\"ueisen parameter and participation ratio are observed, signifying the correlation between vibrational and configurational space in such compositional complex alloys. The results of unusual phonon features could give insight into how the structure, elasticity, and plasticity interact in generic multi-component high-entropy alloys.

Transformative experience and informed consent to psychedelic-assisted psychotherapy.

Just as psychedelic-assisted psychotherapy (PAP) represents a clinical innovation that may need to be accommodated with corresponding theoretical and methodological innovations, there is growing awareness that the tools, normative frameworks, and standard practices of our clinical ethics may also need to be adapted, renewed, or replaced to accommodate its unusual features. Drawing on L. A. Paul's work on "Transformative Experience," I argue that the acute and long-term effects that are repeatedly reported following the administration of psychedelic drugs, including in clinical contexts, are epistemically inaccessible at the point of deciding to take them. By virtue of both the so-called "mystical" experiences that frequently arise during PAP, and the long-term shifts to outlooks, values, and priorities that can follow treatment, the processes of decision-making that are normatively expected of patients run aground. If this framing is correct, then prospective patients cannot meet the requirement of understanding that is one of the principal analytic components of informed consent. The role of understanding in supporting two functions of informed consent-avoiding unauthorized trespass against patients and supporting values-aligned decision-making-is explored, and I argue that, while the normative standard for the first function may be met by extant suggestions for enhancing the consenting process for PAP, the latter function remains unattainable. In light of this, the consequences for the ethical preparation of prospective patients are considered.

Spotting Interface Structuring during Na‐Insertion into the NaSICON Na3V2(PO4)3 by EQCM and Operando Fiber Optic Infrared Spectroscopy

AbstractReliable operation of Na‐ion batteries requires a mastering of the interfacial processes governing intercalation kinetics. Ion desolvation, amongst others, is a crucial phenomenon as far as power applications are envisioned. Studying the intricacies of interfacial processes faces experimental challenges. Here the complementary use of electrochemical quartz crystal microbalance (EQCM) and operando infrared fiber evanescent wave spectroscopy (IR‐FEWS) combined with molecular dynamics (MD) simulations is reported to investigate the electrode/electrolyte interface of polyanionic Na‐insertion compounds Na3V2(PO4)3 (NVP) and Na3V2(PO4)2F3 (NVPF). Through screening of various electrolytes that differ in their solvation energy and viscosity, the existence of an unusual mass uptake/depletion signal is demonstrated at the NVP interfaces only, indicative of a dissimilarity in migration kinetics of solvent molecules between NVP and NVPF interfaces as supported by IR‐FEWS. This finding is rationalized by positing that sodium depletion is caused by the unusually rapid ion diffusion within NVP mediated by an intermediate metastable phase, which leads to opposite Na+ concentration and free solvent molecule gradients at the interface that causes the unusual and anomalous feature observed on EQCM frequency profiles. This feature does not appear with NVPF showing lower ionic diffusion. Altogether, this fundamental study provides valuable fundamental insights into the interface structuring of insertion compounds depending upon their Na+ mobility.

Water Quality of the Odra (Oder) River before and during the Ecological Disaster in 2022: A Warning to Water Management

Aquatic ecosystems are under pressure due to human activity. In the summer of 2022, the Odra River (Central Europe) suffered a massive death of fish and mollusks. This paper aims to show selected water quality parameters before and during the ecological disaster and find which parameters may have been crucial to the development of this disaster. We used the Kruskal–Wallis test and Spearman’s correlation to check the water parameters’ spatial and temporal diversification. In addition, non-metric multidimensional scaling was performed. The water quality parameters of the Odra system were analyzed in sections: middle Odra, lower Odra, transitional waters, and Szczecin Lagoon. Human activity has led to the formation of a system with unusual characteristics, disturbing the river’s natural continuum and related processes. The year 2022 in the middle Odra differed from the previous years in having a high water temperature (>24 °C), high ammonium concentrations (>4 mg/L), and relatively low nitrate concentrations (<6.5 mg/L). At the same time, salt pollution in the river was very high (maximum 1.4 g/L). In June and July 2022, we observed low chlorophyll a concentrations in the middle Odra (on average 2.3 µg/L and 4.4 µg/L, respectively), presumably due to salinity stress and high temperatures, suppressing freshwater phytoplankton taxa. This circumstance has created the appropriate conditions for developing euryhaline and thermophilic Prymnesium parvum. Because of decaying organisms, hypoxia occurred in the lower Odra (0.26 mg/L of dissolved oxygen in surface waters), and oxygen conditions worsened in the transitional waters (<4 mg/L). The zonal deaths of fish and mollusks result from multiple stressors induced by human activity. This disaster has proven that it is necessary to improve selected water quality parameters to reduce the risk of such disasters. The most urgent recommendations are to reduce the salt pollution of the upper section of the Odra, reduce nutrient inputs, and improve the condition of smaller rivers feeding the main course of the Odra.

QPC-TDSE: A parallel TDSE solver for atoms and small molecules in strong lasers

The QPC-TDSE program serves as a general tool to study laser-driven dynamics of electrons in ideal isolated atoms and molecules by solving the full-dimensional non-relativistic time-dependent Schrödinger equation (TDSE) within single-active-electron approximation. It expands the full-dimensional electronic wavefunction in spherical coordinates by spherical harmonics and B-spline functions and employs a set of parallel Crank-Nicolson propagators combined with split-operator techniques to evolve the wavefunction in time, which support centrifugal and multi-polar static potentials to treat atomic and molecular scenarios and accepts arbitrary combinations of linearly or elliptically polarized lasers within the dipole approximation. The program is capable of extracting the photo-electron momentum distribution via t-SURFF approach or projection onto either the exact scattering states or the planewaves. Its applications in different scenarios are given as examples, e.g., above threshold ionization, attosecond clock, higher-order harmonic generation. Program summaryProgram Title: QPC-TDSECPC Library link to program files:https://doi.org/10.17632/xjm3kfgv75.1Licensing provisions: GPLv3Programming language: C++External libraries: HDF5, GSL, MKLNature of problem: Numerical solution of TDSE and extraction of various types of electron spectrum.Solution method: The electronic wavefunction is expanded by B-spline functions and spherical harmonics whose range is chosen elaborately to reduce the total number of partial waves for non-linearly polarized lasers. The Crank-Nicolson approach combined with an operator-splitting scheme is used to propagate the wavefunction in time, either in velocity gauge or length gauge. Matrix inversions are solved via either dense or sparse linear algebra solvers according to their structures. The t-SURFF method and projections onto either the scattering states or planewaves are provided for the accurate extraction of the momentum distributions.Additional comments including restrictions and unusual features: Only lasers within dipole approximation are supported. For the multi-polar potentials, only pure Coulombic ones are supported. Routines for solving exact scattering states have only been implemented for centrifugal potentials. The codes are written in C++17 and can only be compiled on the platforms that support the avx instruction sets. An extension for the propagation algorithm using the avx-512 intrinsics is provided as optional.

ITVOLT: An iterative solver for the time-dependent Schrödinger equation

We present a novel approach for solving the time-dependent Schrödinger equation (TDSE). The method we propose converts the TDSE to an equivalent Volterra integral equation; introducing a global Lagrange interpolation of the integrand transforms the equation to a linear system, which is then solved iteratively. In this paper, we derive the method, explore its performance on several examples, and discuss the corresponding numerical details. Program summaryProgram Title: Iterative Volterra Propagator (ITVOLT)CPC Library link to program files:https://doi.org/10.17632/jzd5xpv6t7.1Developer's repository link:https://github.com/ry-schneider/Iterative_Volterra_Propagator.gitLicensing provisions: MITProgramming language: Modern FortranNature of problem: ITVOLT is a solver for the time-dependent Schrödinger equation (TDSE). More broadly, it can be applied to any problem that can be written as a Volterra integral equation.Solution method: ITVOLT solves a Volterra integral equation representation of the TDSE by reducing it to a linear system via Lagrange interpolation of the integrand. It then solves the system iteratively with one of several iteration schemes.Additional comments including restrictions and unusual features: General subroutines assume that the Hamiltonian for the TDSE being solved can be represented by a symmetric banded matrix whose time-dependent component is some scalar function of time (for example a pulse) multiplied by a fixed matrix.

QuOCS: The quantum optimal control suite

Quantum optimal control includes a family of pulse-shaping algorithms that aim to unlock the full potential of a variety of quantum technologies. The Quantum Optimal Control Suite (QuOCS) unites experimental focus and model-based approaches in a unified framework. Easy usage and installation presented here and the availability of various combinable optimization strategies is designed to improve the performance of many quantum technology platforms, such as color defects in diamond, superconducting qubits, atom- or ion-based quantum computers. It can also be applied to the study of more general phenomena in physics. In this paper, we describe the software and the toolbox of gradient-free and gradient-based algorithms. We then show how the user can connect it to their experiment. In addition, we provide illustrative examples where our optimization suite solves typical quantum optimal control problems, in both open- and closed-loop settings. Integration into existing experimental control software is already provided for the experiment control software Qudi (Binder et al., 2017 [41]), and further extensions are investigated and highly encouraged.QuOCS is available from GitHub, under Apache License 2.0, and can be found on the PyPI repository. Program summaryProgram Title: QuOCS - Quantum Optimal Control SuiteCPC Library link to program files:https://doi.org/10.17632/wjjch757fk.1Developer's repository link:https://github.com/Quantum-OCS/QuOCSLicensing provisions: Apache-2.0Programming language: PythonExternal routines: NumPy [1], SciPy [1], JAX [2]Nature of problem: Quantum systems are typically controlled by time-dependent electromagnetic fields to perform a certain set of quantum operations. Those operations may in turn provide building blocks for various quantum information processing tasks such as quantum computation, communication, simulation, sensing, and metrology. Numerous control strategies exist to design and improve such operations [3]. While some strategies are constructed to target a rather specific problem with high efficiency, others are more general to solve a wide range of applications [4,5]. To access the different algorithms, one has to download different optimization suites with different input and output parameters, making them hard to compare and combine. To benefit from the variety of algorithms, we have devised a customizable and intuitive optimization suite that simultaneously provides access to some of the most popular quantum optimal control algorithms.Solution method: We combine, in a unified framework, some of the frequently used optimal control algorithms which are the dressed Chopped Random Basis method (dCRAB) [6], and Gradient Ascent Pulse Engineering (GRAPE) [7], with an extension to make use of Automatic Differentiation (AD) [8]. The software is able to connect to both models of quantum dynamics in simulations and real-time quantum experiments to perform open- and closed-loop optimization, respectively. With minimal knowledge of optimal control theory, the user can manage to run optimizations of quantum processes using a variety of additional features such as stopping criteria and drift compensation. Logging and data management of the optimization progress and results are also handled by the suite. Its modular structure allows for extensions that accommodate customized algorithms and can be implemented by the user straightforwardly.Additional comments including unusual features: The connection to the experiments is performed by an extension that enables a direct integration to a laboratory control software Qudi [9].

A novel frameshift variant in UBA2 causing split-hand/foot malformations in a Pakistani family

Split-hand/foot malformation (SHFM) shows diverse heterogeneity and manifests with reduced penetrance and variable expressivity. This study investigated the underlying genetic cause of a family segregating SHFM. Exome sequencing followed by Sanger sequencing identified a novel single nucleotide heterozygous variant (NC_000019.9 (NM_005499.3):c.1118del) in UBA2 cosegregating in the family in an autosomal dominant manner. Our findings conclude that reduced penetrance and variable expressivity are the two remarkable and unusual features of SHFM.

Reproductive inequality in humans and other mammals

To address claims of human exceptionalism, we determine where humans fit within the greater mammalian distribution of reproductive inequality. We show that humans exhibit lower reproductive skew (i.e., inequality in the number of surviving offspring) among males and smaller sex differences in reproductive skew than most other mammals, while nevertheless falling within the mammalian range. Additionally, female reproductive skew is higher in polygynous human populations than in polygynous nonhumans mammals on average. This patterning of skew can be attributed in part to the prevalence of monogamy in humans compared to the predominance of polygyny in nonhuman mammals, to the limited degree of polygyny in the human societies that practice it, and to the importance of unequally held rival resources to women's fitness. The muted reproductive inequality observed in humans appears to be linked to several unusual characteristics of our species-including high levels of cooperation among males, high dependence on unequally held rival resources, complementarities between maternal and paternal investment, as well as social and legal institutions that enforce monogamous norms.

Role of Proportion of Surrounding Gate on the Improved Transient Behavior of MIS Tunnel Diode with Ultra-Thin Metal Surrounded Gate (UTMSG)

Transient behavior of metal-insulator-semiconductor tunnel diode (MISTD) with ultra-thin metal surrounded gate (UTMSG) is discussed in this work. The influence of an important parameter, S, which is the area proportion of surrounding gate to the total gate, on the transient read current and transient capacitance window is demonstrated. Transient current is found to be larger for larger S due to more significant edge late response. By taking advantage of the unusual capacitance-voltage characteristics, improved capacitance window could be achieved. The transient current window and capacitance window of UTMSG device with S = 0.66 have been found to be 17x and 14x larger compared with planar device.

New features of the TFmix code: Thermodynamic properties of electrons in mixtures

New features of the TFmix code: Thermodynamic properties of electrons in mixtures

Mdapy: A flexible and efficient analysis software for molecular dynamics simulations

The mdapy is a library for pre- and postprocessing molecular dynamics simulation data. Benefitting from the just-in-time compile technology of TaiChi mdapy can be written in pure Python while possessing similar speed to those written in C++. mdapy is designed with highly paralleled and makes full advantages of modern computer resources on both multicore CPU and GPU architecture. The package implements a fast module to find the neighbors of particles in both free and periodic boundaries, based on which it offers a wide variety of methods to analyze atomic environments, such as standard centrosymmetry parameters, radial distribution function and newer methods, such as atomic entropy fingerprint. In addition, mdapy can be used to create the geometric structure of polycrystals with metallic or graphene grain boundaries by Voronoi diagram. mdapy can directly read the DUMP and DATA format defined in LAMMPS code, and, in practice, it accepts any other format by converting it into NumPy ndarray format. This design philosophy enables seamless integration with abundant scientific ecosystems in the Python community and easy cooperation with other analysis codes like OVITO or freud. Program summaryProgram Title: mdapyCPC Library link to program files:https://doi.org/10.17632/dtdkxvcsc9.1Developer's repository link:https://github.com/mushroomfire/mdapyCode Ocean capsule:https://codeocean.com/capsule/5271472Licensing provisions: BSD 3-clauseProgramming language: Python, C++Nature of problem: Atomic environment analysis and generation of the initial structure are important in molecular dynamics simulations. Many analysis methods relying on particle neighbors, such as radial distribution functions and atomic entropy, are computationally intensive and need to be carefully implemented to scale to large systems. Traditional code is often written in C++ or Fortran to guarantee performance while causing difficulty in installation and secondary development due to the complexity of the programming language.Solution method: mdapy is written in parallel to quickly perform neighbor finding, provides a set of analysis methods and creates an atomic geometry structure on multicore CPU and GPU. Over 95 percent of mdapy is written in Python with a uniform API to call. All data are stored in NumPy ndarray, making users easy to install, use and secondary develop.Additional comments including restrictions and unusual features:1. mdapy provides fast parallel implementations of neighbor finding in periodic and free boundary system.2. mdapy can generate a polycrystalline model with graphene grain boundaries.3. mdapy is helpful for analyzing the melting process by the mean squared displacement and Lindemann index at the atomic level.4. mdapy is very easy to install via pip install mdapy without any compile steps and can be run on Windows, Linux and Mac OS with Python 3.7-3.10.5. mdapy has detailed documentation to make it easier to use.