Browse Articles

Effects of organic salts of virucidal and antiviral compounds from Nelumbo nucifera and Kaempferia parviflora against SARS-CoV-2

Large-scale sparse wave function circuit simulator for applications with the variational quantum eigensolver

The standard paradigm for state preparation on quantum computers for the simulation of physical systems in the near term has been widely explored with different algorithmic methods. One such approach is the optimization of parameterized circuits, but this becomes increasingly challenging with circuit size. As a consequence, the utility of large-scale circuit optimization is relatively unknown. In this work we demonstrate that purely classical resources can be used to optimize quantum circuits in an approximate but robust manner such that we can bridge the resources that we have from high performance computing and see a direct transition to quantum advantage. We show this through the sparse wave function circuit solvers, which we detail here, and demonstrate a region of efficient classic simulation. With such tools, we can avoid the many problems that plague circuit optimization for circuits with hundreds of qubits using only practical and reasonable classical computing resources. These tools allow us to probe the true benefit of variational optimization approaches on quantum computers, thus opening the window to what can be expected with near term hardware for physical systems. We demonstrate this with a unitary coupled cluster ansatz on various molecules up to 64 qubits with tens of thousands of variational parameters.

Early warning study of field station process safety based on VMD-CNN-LSTM-self-attention for natural gas load prediction

Temperature and pressure effects on the surface structure of liquid gallium

Liquid gallium exhibits a unique metallic-covalent coexistence. Leveraging the volume constant pressure molecular dynamics method and a well-trained neural network potential, we study the evolution of liquid Ga surface structures under varying temperatures and pressures. Our study presents a schematic P–T phase diagram of the liquid surface. We observe symmetric static structure factor main peaks in the outermost layers of the liquid Ga surface compared with asymmetric ones for inner layers, indicating a simple liquid behavior and a lack of Ga2 dimers at the surface. We calculate the surface energy and the surface tension, which reveal non-monotonic changes. All these results provide a further insight into understanding the physics of the strange metal gallium.

Transitioning to sustainable energy and enhanced environmental quality in Somalia through renewable energy, globalisation and trade openness

The time-fractional Schrödinger equation in the context of non-Markovian dynamics with dissipation

In this paper, we examine the time-fractional Schrödinger equation from the perspective of non-Markovian dynamics in dissipative systems. First, we determine the range of the fractional derivative’s order by examining the memory properties of the time-fractional Schrödinger equation. Next, we employ the Jaynes–Cummings model to identify the appropriate mathematical form of the imaginary unit. Finally, we use the refined equation to study quantum teleportation under amplitude damping noise. It was found that the time-fractional Schrödinger equation without fractional operations on the imaginary unit i might be more suitable for describing non-Markovian dynamics in dissipative systems. Our research may provide a new perspective on the time-fractional Schrödinger equation, contributing to a deeper understanding and further development of time-fractional quantum mechanics.

Flower fertilization optimization algorithm with application to adaptive controllers

Abstract This article presents the Flower Fertilization Optimization Algorithm (FFO), a novel bio-inspired optimization technique inspired by the natural fertilization process of flowering plants. The FFO emulates the behavior of pollen grains navigating through the search space to fertilize ovules, effectively balancing exploration and exploitation mechanisms. The developed FFO is theoretically introduced through the article and rigorously evaluated on a diverse set of 32 benchmark optimization problems, encompassing unimodal, multimodal, and fixed-dimension functions. The algorithm consistently outperformed 14 state-of-the-art metaheuristic algorithms, demonstrating superior accuracy, convergence speed, and robustness across all test cases. Also, exploitation, exploration, and parameter sensitivity analyses were performed to have a comprehensive understanding of the new algorithm. Additionally, FFO was applied to optimize the parameters of a Proportional-Integral-Derivative (PID) controller for magnetic train positioning—a complex and nonlinear control challenge. The FFO efficiently fine-tuned the PID gains, enhancing system stability, precise positioning, and improved response times. The successful implementation underscores the algorithm’s versatility and effectiveness in handling real-world engineering problems. The positive outcomes from extensive benchmarking and practical application show the FFO’s potential as a powerful optimization tool. In applying multi-objective PID controller parameter optimization, FFO demonstrated superior performance with a sum of mean errors of 190.563, outperforming particle swarm optimization (250.075) and dynamic differential annealed optimization (219.629). These results indicate FFO’s ability to achieve precise and reliable PID tuning for control systems. Furthermore, FFO achieved competitive results on large-scale optimization problems, demonstrating its scalability and robustness.

Polariton spectra under the collective coupling regime. II. 2D non-linear spectra

In our previous work [Mondal et al., J. Chem. Phys. 162, 014114 (2025)], we developed several efficient computational approaches to simulate exciton–polariton dynamics described by the Holstein–Tavis–Cummings (HTC) Hamiltonian under the collective coupling regime. Here, we incorporated these strategies into the previously developed Lindblad-partially linearized density matrix (L-PLDM) approach for simulating 2D electronic spectroscopy (2DES) of exciton–polariton under the collective coupling regime. In particular, we apply the efficient quantum dynamics propagation scheme developed in Paper I to both the forward and the backward propagations in the PLDM and develop an efficient importance sampling scheme and graphics processing unit vectorization scheme that allow us to reduce the computational costs from O(K2)O(T3) to O(K)O(T0) for the 2DES simulation, where K is the number of states and T is the number of time steps of propagation. We further simulated the 2DES for an HTC Hamiltonian under the collective coupling regime and analyzed the signal from both rephasing and non-rephasing contributions of the ground state bleaching, excited state emission, and stimulated emission pathways.

Modeling bulk diffusion of hydrogen in X70 pipeline steel

Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional

The Bayesian error estimation functional (BEEF-vdW) is widely used in surface science and catalysis, because it provides a balanced description of molecular, surface, and solid state systems, along with reliable error estimates. However, the nonlocal van-der-Waals density functional (vdW-DF2) employed in BEEF-vdW can be computationally costly and displays relatively low accuracy for molecular systems. Therefore, this work explores whether atom-pairwise and many-body dispersion treatments represent viable alternatives to using the vdW-DF2 functional with BEEF-vdW. To this end, we investigate the performance of commonly used atom-pairwise corrections [i.e., the Tkatchenko–Scheffler (TS) and the exchange-hole dipole moment (XDM) approaches] and many-body dispersion (MBD) treatments for molecular, surface, and solid-state systems. The results indicate that atom-pairwise methods such as TS and particularly XDM provide a good balance of cost and accuracy across all systems.

Crystallization and particle size distribution of hydrothermally synthesized SAPO-34: an experimental and population balance study

The Manhattan exciton size: A physically tractable delocalization measure

Delocalized excitations, denoted excitons, play an important role in many systems in chemical physics. The characterization of their extent of delocalization is a crucial element in understanding these quasiparticles. In this paper, I will revisit the most common delocalization measures applied to Frenkel-type excitons. Based on this analysis, I propose to use a so-far ignored measure. The key advantage of this measure, which I will denote as the Manhattan exciton size, is that it directly connects with the oscillator strength of the excitons. It provides a strict upper bound on the oscillator strength of any given exciton for linear aggregates. Finally, I demonstrate that this exciton delocalization measure is more sensible for analyzing super-radiant states compared to, for example, the most commonly applied measure, i.e., the (inverse) participation ratio. However, these two measures together provide insight into the degree of exciton confinement.

Communication skills, understanding intellectual coordination and marital satisfaction on childbearing motivation in reproductive-age Iranian couples

On the complex hydrogen-bond network structural dynamics of liquid methanol: Chains, rings, bifurcations, and lifetimes

Solvation plays a pivotal role in chemistry to effectively steer chemical reactions. While liquid water has been extensively studied, our molecular-level knowledge of other associated liquids capable of forming H-bond networks, such as liquid methanol, remains surprisingly scarce. We use large-scale ab initio molecular dynamics simulations to comprehensively study the structural, dynamical, and electronic properties of bulk methanol under ambient conditions. Methanol is an interesting species in the liquid state since it can only donate one H-bond while a significant fraction accepts two H-bonds, which imprints one-dimensional linear and cyclic H-bonding patterns subject to significant bifurcations. After validation of radial distribution functions and the self-diffusion coefficient with respect to experimental data, we carried out detailed analyses of the H-bond network topology in terms of chain-like, ring-like, and branched H-bonded aggregates, including lifetime assessment. The analysis revealed that nearly all methanol molecules are actively engaged in filamentary H-bonding, predominantly forming branched linear chains with a significant contribution arising from tetrameric to hexameric rings—in stark contrast to the compact three-dimensional H-bond network of water. Five-membered rings turned out to be the most long-lived cyclic structures with an intermittent lifetime of 4 ps, while rings consisting of only three methanol molecules as well as very large cyclic structures are merely transient motifs. Detailed analyses of the effective electric molecular dipoles disclose a pronounced sensitivity of non-additive polarization and charge transfer effects of the individual methanol molecules to the particular H-bond network structure they are a member of, including its topology, be it linear or cyclic.

The PRECISION study protocol: Can cervical stiffness in the second trimester predict preterm birth in high-risk singleton pregnancies? A feasibility, cohort study

Background Preterm birth (PTB) is a leading cause of neonatal morbidity and mortality. More than 13 million babies are affected globally every year and PTB will contribute to over 900,000 deaths. In the UK, PTB affects 8% of pregnancies and costs more than £260 million annually in neonatal care. Identifying those at risk of this devastating complication of pregnancy and implementing preventative treatment remains a maternal health priority. The mainstay of PTB prevention has been assessment of cervical length (CL) in women at high-risk of PTB. However, CL has limitations, namely it is invasive, user dependent and varies over time through pregnancy. Importantly, not all those who are high-risk with a short CL will subsequently deliver preterm and CL screening doesn’t identify a sub-set of women who have a spontaneous PTB without a short cervix. Therefore, existing care pathways for managing PTB can potentially benefit from additional assessments of risk. Novel ways of assessing cervical structure and function may improve our ability to predict spontaneous PTB and refine preventative intervention. This feasibility study will explore the use of a new antenatal test of cervical stiffness for assessing risk of spontaneous PTB in a high-risk singleton population. Methods PRECISION is a single site prospective, feasibility, cohort study of asymptomatic women with singleton pregnancies at high risk for spontaneous PTB attending an inner-city tertiary maternity hospital in the UK. All study participants will be undergoing routine screening and management of PTB as per local guidance (NICE/Saving Babies Lives guidance) including CL screening with transvaginal ultrasound. Cervical stiffness will be assessed using the Pregnolia System; a novel, licensed, CE-marked, aspiration-based device. A measurement is obtained by applying the device directly to the anterior lip of the cervix, visualised via placement of a speculum, and gives a quantitative assessment of cervical stiffness represented as the Cervical Stiffness Index (CSI, in mbar). Participants will undergo cervical stiffness assessments at up to three timepoints in the second trimester between 14+0 weeks and 25+6 weeks gestation. The cervical stiffness index data will be paired with routine PTB clinic CL measurements taken at the same time points. The primary outcome will focus on the feasibility of using this novel antenatal test in this high-risk population and explore any association between cervical stiffness and PTB. Discussion This is an exploratory study to assess the use of this novel device in clinical practice. Direct comparison between cervical stiffness assessment using the Pregnolia System and CL assessment will determine the acceptability of this new assessment in this population, as well as explore its potential association with PTB. Our findings from this feasibility study will provide data on the potential of this novel device to impact PTB screening and evaluate acceptability of use in a high-risk population. Data on eligibility, recruitment rates and participant feedback will help inform future study design using the device. Trial registration ClinicalTrials.gov NCT05837390

Decoding carbon pathways of Shanghai megacity through historical land use patterns and urban ecosystem transitions

Nonlinear optical spectroscopy of open quantum systems

The development of experimental techniques at the nanoscale has enabled the performance of spectroscopic measurements on single-molecule current-carrying junctions. These experiments serve as a natural intersection for the research fields of optical spectroscopy and molecular electronics. We present a pedagogical comparison between the perturbation theory expansion of standard nonlinear optical spectroscopy and the (non-self-consistent) perturbative diagrammatic formulation of the nonequilibrium Green’s functions method (which is widely used in molecular electronics), highlighting their similarities and differences. By comparing the two approaches, we argue that the optical spectroscopy of open quantum systems must be analyzed within the more general Green’s function framework.

Colombian centenarians: A Geohealth approach to longevity study

Introduction Population longevity is a global phenomenon influenced by various factors including social, economic transitions, and medical advancements. The study focused on the population over 95 years old, adopting an approach that integrates data from the 2018 Census and geospatial analysis techniques. Methods An ecological study was conducted using anonymized microdata from the 2018 National Population and Housing Census (CNPV). Geographic analysis, choropleth maps, and Kernel density estimation were employed to identify clusters of individuals aged over 95 years. Results The study identified 43,427 individuals aged 95 years or older in Colombia, with concentrations observed in departments such as Antioquia and Bogotá. Analysis by department and municipality revealed variations in rates and sex distribution. Kernel density analysis highlighted clusters in the Valle de Tenza area and other regions. Conclusion This study sheds light on the geographical distribution of centenarians in Colombia, emphasizing clusters in certain regions. More research is needed to understand the individual and contextual factors underlying successful aging in Colombia and to inform policies to improve the quality of life of older populations.

Cognitive and sensorimotor benefits of moderate- and high-intensity exercise are associated with specific expression of neurotrophic markers in older rats

A new interaction potential for Cl−, Li+, Na+, and Ca+2 in methanol solutions using the scaled charges concept

The Madrid-2019 intermolecular potential was developed for use in molecular simulations of salty aqueous solutions. The selection of the accurate TIP4P/2005 potential for water and the adoption of scaled charges for ions, ±0.85e for monovalent ions and ±1.70e for divalent ions, are the key features of the model. The use of scaled charges enhances the description of several properties, including solubility, transport properties, the density maximum, and the water activity in ionic solutions. In this study, we will investigate the performance of scaled charges in describing the properties of inorganic salts containing Cl−, Li+, Na+, and Ca+2 in another polar solvent, methanol. The ion charges and ion–ion interactions were taken from the Madrid-2019 potential, while the accurate OPLS/2016 model was selected for methanol. The protocol used in the development of the Madrid-2019 model, particularly regarding the selection of target properties in the fitting procedure, was applied to create this potential using LiCl, NaCl, and CaCl2 as inorganic salts. Its predictive ability was evaluated by calculating the density, dielectric constant, self-diffusion coefficients of methanol and ions, and viscosity for methanolic solutions of these three salts. As will be shown, the experimentally observed effects of salt addition are reproduced by the new model, not only qualitatively but also quantitatively. Furthermore, since the interaction potential is compatible with the Madrid-2019 model, we also demonstrated its accurate predictive ability in the ternary system methanol + water + NaCl.