General Field Research Articles

The geometry of the solution space of first order Hamiltonian field theories I: From particle dynamics to free electrodynamics

We analyse the problem of defining a Poisson bracket structure on the space of solutions of the equations of motions of first order Hamiltonian field theories. The cases of Hamiltonian mechanical point systems – as a (0+1)-dimensional field – and more general field theories without gauge symmetries are addressed by showing the existence of a symplectic (and, thus, a Poisson) structure on the space of solutions. Also the easiest case of gauge theory, namely free electrodynamics, is considered: within this problem, a pre-symplectic tensor on the space of solutions is introduced, and a Poisson structure is induced in terms of a flat connection on a suitable bundle associated to the theory.

Significance of a quadratically varying deceleration parameter in scalar field-dominated model and cosmic acceleration

In this study, we explore the enigma of late-time cosmic acceleration in the framework of a general scalar field playing the role of dark energy. Our investigation yields an exact solution to Einstein’s field equations, achieved through a parametrization of the deceleration parameter [Formula: see text] in quadratic form in the homogeneous and isotropic background geometry represented by Friedmann–Lemaître–Robertson–Walker (FLRW) spacetime. This parametrization unveils a seamless transition from a decelerated to an accelerated phase in the cosmic evolution. Furthermore, we leverage this parametrization to reconstruct cosmological parameters with respect to redshift z, elucidating their dependency on certain model parameters that govern the universe’s evolutionary trajectory. The model parameters are subsequently constrained using diverse observational datasets. We provide a comprehensive analysis of the evolution of geometrical and physical parameters, complete with the numerically constrained values. To gain deeper insights into the nature of dark energy, we employ Statefinder diagnostics, conducting a thorough examination. Our findings shed light on the intricate interplay between cosmic acceleration, quintessential dark energy and the parametrization of deceleration parameter, offering valuable insights into the fundamental dynamics of the universe.

Probing the quantum nature of gravity using a Bose-Einstein condensate

The effect of noise induced by gravitons has been investigated using a Bose-Einstein condensate. The general complex scalar field theory with a quadratic self-interaction term has been considered in the presence of a gravitational wave. The gravitational wave perturbation is then considered as a sum of discrete Fourier modes in the momentum space. Varying the action and making use of the principle of least action, one obtains two equations of motion corresponding to the gravitational perturbation and the time-dependent part of the pseudo-Goldstone boson. Coming to an operatorial representation and quantizing the phase space variables via appropriately introduced canonical commutation relations between the canonically conjugate variables corresponding to the graviton and bosonic part of the total system, one obtains a proper quantum gravity setup. Then we obtain the Bogoliubov coefficients from the solution of the time-dependent part of the pseudo-Goldstone boson and construct the covariance metric for the bosons initially being in a squeezed state. The entries of the covariance matrix now involves a stochastic contribution which results in an operatorial stochastic structure of the quantum Fisher information. Using the stochastic average of the Fisher information, we obtain a lower bound on the amplitude parameter of the gravitational wave. As the entire calculation is done at zero temperature, the bosonic system, by construction, will behave as a Bose-Einstein condensate. For a Bose-Einstein condensate with a single mode, we observe that the lower bound of the expectation value of the square of the uncertainty in the amplitude measurement does not become infinite when the total observational term approaches zero. It always has a finite value if the gravitons are initially in a squeezed state with high enough squeezing. In order to sum over all possible momentum modes, we next consider a noise term with a suitable Gaussian weight factor which decays over time. We then obtain the lower bound on the final expectation value of the square of the variance in the amplitude parameter. Because of the noise induced by the graviton, there is a minimum value of the measurement time below which it is impossible to detect any gravitational wave using a Bose-Einstein condensate. Finally, we consider interaction between the phonon modes of the Bose-Einstein condensate which results in a decoherence. We observe that the decoherence effect becomes significant for gravitons with minimal squeezing. Published by the American Physical Society 2024

The dressing field method for diffeomorphisms: a relational framework

The dressing field method (DFM) is a tool to reduce gauge symmetries. Here we extend it to cover the case of diffeomorphisms. The resulting framework is a systematic scheme to produce Diff(M) -invariant objects, which has a natural relational interpretation. Its precise formulation relies on a clear understanding of the bundle geometry of field space. By detailing it, among other things we stress the geometric nature of field-independent and field-dependent diffeomorphisms, and highlight that the heuristic ‘extended bracket’ for field-dependent vector fields often featuring in the covariant phase space literature can be understood as arising from the Frölicher-Nijenhuis bracket. Furthermore, by articulating this bundle geometry with the covariant phase space approach, we give a streamlined account of the elementary objects of the (pre)symplectic structure of a Diff(M) -theory: Noether charges and their bracket, as induced by the standard prescription for the presymplectic potential and 2-form. We give conceptually transparent expressions allowing to read the integrability conditions and the circumstances under which the bracket of charge is Lie, and the resulting Poisson algebras of charges are central extensions of the Lie algebras of field-independent ( diff(M) ) and field-dependent vector fields.We show that, applying the DFM, one obtains a Diff(M) -invariant and manifestly relational formulation of a general relativistic field theory. Relying on results just mentioned, we easily derive the ‘dressed’ (relational) presymplectic structure of the theory. This reproduces or extends results from the gravitational edge modes and gravitational dressings literature. In addition to simplified technical derivations, the conceptual clarity of the framework supplies several insights and allows us to dispel misconceptions.

Toward occupant-centric system: Multicriteria optimization of hybrid displacement–personalized ventilation system using computational fluid dynamics with computer-simulated person

Engineers have integrated general ventilation systems with personalized ventilation (PV) to achieve energy efficiency while providing good indoor air quality (IAQ) and thermal comfort. Previous studies conducted parametric analyses of PV by varying its flow rate and temperature, analyzing energy, IAQ, and thermal comfort while keeping main ventilation settings constant, even though the latter significantly affect the general flow field. Therefore, computational fluid dynamics simulation is performed to simultaneously optimize the above-mentioned three outputs in an office with displacement ventilation (DV) and PV by varying the DV supply flow rate and temperature, the fraction of outlet air being resupplied to inlet or DV recirculation, and PV supply flow rate and temperature. We utilize the Taguchi design to minimize the number of simulations as well as use the “technique for order preference by similarity to ideal solution” (TOPSIS) coupled with Taguchi's signal-to-noise ratio analysis for optimization. Four optimization cases are investigated by varying the thermal comfort and IAQ parameters from volume-averaged to occupant-centric values, such as the skin temperature and inhaled concentration. Results show that occupant-centric optimization presents low energy requirements with acceptable IAQ and thermal comfort compared with volume-averaged optimization, which can be attributed to imperfect mixing conditions. Furthermore, the DV settings and thermal plumes significantly affect the direction of jet released by the PV, which does not improve the IAQ. This underscores the importance of considering the aforementioned effects in maximizing the PV potential. Nevertheless, the PV system functions as intended under a flow rate of 6 L/s.

Three-particle formalism for multiple channels: the ηππ + KK¯π\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ K\\overline{K}\\pi $$\\end{document} system in isosymmetric QCD

We generalize previous three-particle finite-volume formalisms to allow for multiple three-particle channels. For definiteness, we focus on the two-channel ηππ and KK¯π\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ K\\overline{K}\\pi $$\\end{document} system in isosymmetric QCD, considering the positive G parity sector of the latter channel, and neglecting the coupling to modes with four or more particles. The formalism we obtain is thus appropriate to study the b1(1235) and η(1295) resonances. The derivation is made in the generic relativistic field theory approach using the time-ordered perturbation theory method. We study how the resulting quantization condition reduces to that for a single three-particle channel when one drops below the upper (KK¯π\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ K\\overline{K}\\pi $$\\end{document}) threshold. We also present parametrizations of the three-particle K matrices that enter into the formalism.

In silico-guided discovery and in vitro validation of novel sugar-tethered lysinated carbon nanotubes for targeted drug delivery of doxorubicin

ContextMultiwalled carbon nanotubes (MWCNTs) functionalized with lysine via 1,3-dipolar cycloaddition and conjugated to galactose or mannose are potential nanocarriers that can effectively bind to the lectin receptor in MDA-MB-231 or MCF-7 breast cancer cells. In this work, a method based on molecular dynamics (MD) simulation was used to predict the interaction of these functionalized MWCNTs with doxorubicin and obtain structural evidence that allows a better understanding of the drug loading and release process. The MD simulations showed that while doxorubicin only interacted with pristine MWCNTs through π-π stacking interactions, functionalized MWCNTs were also able to establish hydrogen bonds, suggesting that the functionalized groups improve doxorubicin loading. Moreover, the elevated adsorption levels observed for functionalized nanotubes further support this enhancement in loading efficiency. MD simulations also shed light on the intratumoral pH-specific release of doxorubicin from functionalized MWCNTs, which is induced by protonation of the daunosamine moiety. The simulations show that this change in protonation leads to a lower absorption of doxorubicin to the MWCNTs. The MD studies were then experimentally validated, where functionalized MWCNTs showed improved dispersion in aqueous medium compared to pristine MWCNTs and, in agreement with the computational predictions, increased drug loading capacity. Doxorubicin-loaded functionalized MWCNTs demonstrated specific release of doxorubicin in tumor microenvironment (pH = 5.0) with negligible release in the physiological pH (pH = 7.4). Furthermore, doxorubicin-free MWNCT nanoformulations exhibited insignificant cytotoxicity. The experimental studies yielded nearly identical results to the MD studies, underlining the usefulness of the method. Our functionalized MWCNTs represent promising non-toxic nanoplatforms with enhanced aqueous dispersibility and the potential for conjugation with ligands for targeted delivery of anti-cancer drugs to breast cancer cells.MethodsThe computational model of a pristine carbon nanotube was created with the buildCstruct 1.2 Python script. The lysinated functionalized groups were added with PyMOL and VMD. The carbon nanotubes and doxorubicin molecules were parameterized using the general AMBER force field, and RESP charges were determined using Gaussian 09. Molecular dynamics simulations were carried out with the AMBER 20 software package. Adsorption levels were calculated using the water-shell function of cpptraj. Cytotoxicity was evaluated via a MTT assay using MDA-MB-231 and MCF-7 breast cancer cells. Drug uptake of doxorubicin and doxorubicin-loaded MWCNTs was measured by fluorescence microscopy.

Real-time tracing and location for critical parts of moving objects with single-pixel detection

A scenario based on single-pixel input of recognizing and tracing the critical parts of the moving targets has been proposed. The one-dimensional single-pixel matrix is achieved by bucket measurement by making use of pre-training illumination suitable for the target datasets. The designed recognition network can export the real-time position coordinates of the key components of the moving targets through single-pixel detection. Compared with the general random illumination light field, the results of the pre-training illumination show significant improvement in both recognition efficiency and accuracy. The recognition efficiency can reach 100Hz in the experimental detection of moving model planes. It may have important application prospects in military target tracking and hyperspectral remote sensing.

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential.

We present a comprehensive study investigating the potential gain in accuracy for calculating absolute solvation free energies (ASFE) using a neural network potential to describe the intramolecular energy of the solute. We calculated the ASFE for most compounds from the FreeSolv database using the Open Force Field (OpenFF) and compared them to earlier results obtained with the CHARMM General Force Field (CGenFF). By applying a nonequilibrium (NEQ) switching approach between the molecular mechanics (MM) description (either OpenFF or CGenFF) and the neural net potential (NNP)/MM level of theory (using ANI-2x as the NNP potential), we attempted to improve the accuracy of the calculated ASFEs. The predictive performance of the results did not change when this approach was applied to all 589 small molecules in the FreeSolv database that ANI-2x can describe. When selecting a subset of 156 molecules, focusing on compounds where the force fields performed poorly, we saw a slight improvement in the root-mean-square error (RMSE) and mean absolute error (MAE). The majority of our calculations utilized unidirectional NEQ protocols based on Jarzynski's equation. Additionally, we conducted bidirectional NEQ switching for a subset of 156 solutes. Notably, only a small fraction (10 out of 156) exhibited statistically significant discrepancies between unidirectional and bidirectional NEQ switching free energy estimates.

Identifying physics beyond SMEFT in the angular distribution of Λb→Λc(→Λπ)τν¯τ decay

In the Standard Model effective field theory (SMEFT), the SU(2)L×U(1)Y symmetry of the Standard Model is linearly realized. However, it is possible that more general effective field theories, such as the Higgs effective field theory (HEFT) where this symmetry is realized nonlinearly, are needed to describe the data. Identifying physics beyond SMEFT could shed light on the nature of Higgs and the realization of the electroweak symmetry. We explore the possibility of such an identification by studying the effects of scalar and vector new physics operators on the angular distribution of Λb→Λc(→Λπ)τν¯τ. This decay is sensitive to the six-dimensional effective operator OVLR≡(τ¯γμPLντ)(c¯γμPRb), which is present in HEFT but suppressed in SMEFT. We identify the angular observables that can have significant contributions from OVLR and hence would be useful for probing not only beyond the Standard Model physics but also physics beyond SMEFT. We further find that constraining the branching ratio of Bc→τν¯τ would be crucial for performing this task. Published by the American Physical Society 2024

When the Anomalistic, Draconitic and Sidereal Orbital Periods Do Not Coincide: The Impact of Post-Keplerian Perturbing Accelerations

In a purely Keplerian picture, the anomalistic, draconitic and sidereal orbital periods of a test particle orbiting a massive body coincide with each other. Such degeneracy is removed when post-Keplerian perturbing acceleration enters the equations of motion, yielding generally different corrections to the Keplerian period for the three aforementioned characteristic orbital timescales. They are analytically worked out in the case of the accelerations induced by the general relativistic post-Newtonian gravitoelectromagnetic fields and, to the Newtonian level, by the oblateness of the central body. The resulting expressions hold for completely general orbital configurations and spatial orientations of the spin axis of the primary. Astronomical systems characterized by extremely accurate measurements of orbital periods like transiting exoplanets and binary pulsars may offer potentially viable scenarios for measuring such post-Keplerian features of motion, at least in principle. As an example, the sidereal period of the brown dwarf WD1032 + 011 b is currently known with an uncertainty as small as ≃10−5s, while its predicted post-Newtonian gravitoelectric correction amounts to 0.07s; however, the accuracy with which the Keplerian period can be calculated is just 572 s. For double pulsar PSR J0737–3039, the largest relativistic correction to the anomalistic period amounts to a few tenths of a second, given a measurement error of such a characteristic orbital timescale as small as ≃10−6s. On the other hand, the Keplerian term can be currently calculated just to a ≃9 s accuracy. In principle, measuring at least two of the three characteristic orbital periods for the same system independently would cancel out their common Keplerian component, provided that their difference is taken into account.

Momentum-dependent field redefinitions in asymptotic safety

We discuss general momentum-dependent field redefinitions in the context of quantum-gravitational scattering amplitudes in general, and asymptotic safety in particular. Implementing such redefinitions at the lowest curvature order, we can bring the graviton propagator into tree-level form, avoiding issues of fiducial ghost poles and their associated violations of unitarity. We compute the beta function for Newton’s constant, and find an asymptotically safe fixed point whose critical exponent changes by 0.4% compared to not resolving the momentum-dependent field redefinition. This provides a strong indication that this fixed point does not feature extra degrees of freedom related to ghostly modes, and has a good chance of being related to a unitary theory. Published by the American Physical Society 2024

International Drug Repurposing Patent Landscaping, Part 1: Rare Diseases 2010–2023

In this first installment of a series of papers on landscaping of drug repurposing patents, we present an analysis in the context of rare diseases. Using the RepoScope drug repurposing database, developed as part of the REPO4EU Horizon Europe project, we identified 190 documents that were published through the international PCT (Patent Cooperation Treaty) patent system from 2010 to 2023. These documents claimed utility in a total of 98 rare diseases. We provide detailed tabulated summaries for two representative disease classes: lysosomal storage diseases and muscular dystrophies. High variability in active pharmaceutical ingredients indicated high levels of innovation. Seventy-five percent of rare disease drug repurposing patents were filed by small/medium pharmaceutical companies or universities, often university spin-offs. Big pharmaceutical companies show limited interest in this area, as reflected by their low representation. Approximately one-third of all patent disclosures came from the United States and the European Union (EU). The EU demonstrated a stronger position in patenting for rare diseases than general pharmaceutical patenting. Patentees from China, Korea, and Japan, who are notable in the general pharmaceutical field, showed limited interest in rare disease drug repurposing patents, in contrast to their publication record in this area.

Waves in space-dependent and time-dependent materials: A systematic comparison

Waves in space-dependent and in time-dependent materials obey similar wave equations, with interchanged time- and space-coordinates. However, since the causality conditions are the same in both types of material (i.e., without interchangement of time- and space-coordinates), the solutions are dissimilar.We present a systematic treatment of wave propagation and scattering in 1D space-dependent and in 1D time-dependent materials. After formulating unified equations, we discuss Green’s functions and simple wave field representations for both types of material. Next we discuss propagation invariants, i.e., quantities that are independent of the space coordinate in a space-dependent material (such as the net power-flux density) or of the time coordinate in a time-dependent material (such as the net field-momentum density). A discussion of general reciprocity theorems leads to the well-known source–receiver reciprocity relation for the Green’s function of a space-dependent material and a new source–receiver reciprocity relation for the Green’s function of a time-dependent material. A discussion of general wave field representations leads to the well-known expression for Green’s function retrieval from the correlation of passive measurements in a space-dependent material and a new expression for Green’s function retrieval in a time-dependent material.After an introduction of a matrix–vector wave equation, we discuss propagator matrices for both types of material. Since the initial condition for a propagator matrix in a time-dependent material follows from the boundary condition for a propagator matrix in a space-dependent material by interchanging the time- and space-coordinates, the propagator matrices for both types of material are interrelated in the same way. This also applies to representations and reciprocity theorems involving propagator matrices, and to Marchenko-type focusing functions.

Droplet dynamics in homogeneous isotropic turbulence with the immersed boundary-lattice Boltzmann method.

We develop a numerical method for simulating the dynamics of a droplet immersed in a generic time-dependent velocity gradient field. This approach is grounded on the hybrid coupling between the lattice Boltzmann (LB) method, employed for the flow simulation, and the immersed boundary (IB) method, utilized to couple the droplet with the surrounding fluid. We show how to enrich the numerical scheme with a mesh regularization technique, allowing droplets to sustain large deformations. The resulting methodology is adapted to simulate the dynamics of droplets in homogeneous and isotropic turbulence, with the characteristic size of the droplet being smaller than the characteristic Kolmogorov scale of the outer turbulent flow. We report statistical results for droplet deformation and orientation collected from an ensemble of turbulent trajectories, as well as comparisons with theoretical models in the limit of small deformation.

Ethics and applications of isotope analysis in archaeology

AbstractThis synthesis explores specific ethical questions that commonly arise in isotopic analysis. For more than four decades, isotope analysis has been employed in archeological studies to explore past human and animal dietary habits, mobility patterns, and the environment in which a human or animal inhabited during life. These analyses require consideration of ethical issues. While theoretical concepts are discussed, we focus on practical aspects: working with descendant communities and other rights holders, choosing methods, creating and sharing data, and working mindfully within academia. These layers of respect and care should surround our science. This paper is relevant for specialists in isotope analysis as well as those incorporating these methods into larger projects. By covering the whole of the research process, from design to output management, we appeal broadly to archaeology and provide actionable solutions that build on the discussions in the general field.

Broadening access to small-molecule parameterization with the force field toolkit.

Access to accurate force-field parameters for small molecules is crucial for computational studies of their interactions with proteins. Although a number of general force fields for small molecules exist, e.g., CGenFF, GAFF, and OPLS, they do not cover all common chemical groups and their combinations. The Force Field Toolkit (ffTK) provides a comprehensive graphical interface that streamlines the development of classical parameters for small molecules directly from quantum mechanical (QM) calculations, allowing for force-field generation for almost any chemical group and validation of the fit relative to the target data. ffTK relies on supported external software for the QM calculations, but it can generate the necessary QM input files and parse and analyze the QM output. In previous ffTK versions, support for Gaussian and ORCA QM packages was implemented. Here, we add support for Psi4, an open-source QM package free for all users, thereby broadening user access to ffTK. We also compare the parameter sets obtained with the new ffTK version using Gaussian, ORCA, and Psi4 for three molecules: pyrrolidine, n-propylammonium cation, and chlorobenzene. Despite minor differences between the resulting parameter sets for each compound, most prominently in the dihedral and improper terms, we show that conformational distributions sampled in molecular dynamics simulations using these parameter sets are quite comparable.

Dynamics of the energy spectrum of solar-diural variations in the intensity of cosmic rays in 22–25 cycles of solar activity

Periodic 24-hour variations in the intensity of galactic cosmic rays, continuously observed by ground-based detectors, are called solar diurnal variations. The nature of these variations lies in the existence in the interplanetary medium of an anisotropic spatial distribution of galactic cosmic rays, which arises during the interaction of these particles with the heliosphere. It is believed that the physical factors responsible for the observed anisotropy of galactic cosmic rays are the processes of convection, diffusion and their drift. The combination of these factors determines the main parameters of solar diurnal variations, such as amplitude, phase and energy spectrum. To study the energy spectrum of solar-diurnal variations, we used measurement data from muon telescopes of the Yakutsk Cosmic Ray Spectrograph after A.I. Kuzmin and Nagoya stations (Japan). The research approach is based on the idea of the crossed telescope method, originally designed to take into account the temperature effect. Due to the difference in the receiving characteristics of the crossed northern and southern directions of the above muon telescopes, the intensity variations recorded by them are sensitive to changes in the energy spectrum of solar-diurnal variations. This property was used to assess the dynamics of the energy spectrum of solar-diurnal variations for 22–25 cycles of solar activity. Analysis of the data obtained showed that in the last minimum of solar activity in 2018-2021. An anomalously early phase of solar-diurnal variations was observed. To study this phenomenon, we simulated the ratio and phase difference of a pair of northern and southern crossed directions for both muon telescopes for different types and values of the energy spectrum of solar-diurnal variations. A comparison of model calculations and observational data has made it possible to establish that during periods of minimum solar activity in the positive polarity of the general magnetic field of the Sun, a significant softening of the energy spectrum of solar-diurnal variations is observed. The reasons for the discovered phenomenon are discussed.

On amplitudes and field redefinitions

We derive an off-shell recursion relation for correlators that holds at all loop orders. This allows us to prove how generalized amplitudes transform under generic field redefinitions, starting from an assumed behavior of the one-particle-irreducible effective action. The form of the recursion relation resembles the operation of raising the rank of a tensor by acting with a covariant derivative. This inspires a geometric interpretation, whose features and flaws we investigate.

Practical derivations of fermion and gauge boson reduction formulae in curved spacetimes

LSZ-type reduction formulae are derived for gauge fields and fermions in curved spacetime. The formulae are derived using a conserved current method applicable also to flat spacetimes. The method generalizes to more general quantum field theories. The formulae are then applied to a couple of basic problems to illustrate their use.