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Molecular-level insights to structure and hydrogen bonds network of 1,4-dioxane aqueous solution
Journal of Molecular Liquids. 2024. Vol. 393. Article 123523.
We investigate aqueous 1,4-dioxane solution structure via molecular dynamics approach for the force fields by Smith et al. and OPLS-AA/CM1A with water model TIP4P. The overestimation of enthalpy of mixing is linked with the lower numbers of water-water and higher numbers of dioxane-water hydrogen bonds. The results provide the total number of hydrogen bonds per oxygen atom, as well as specific numbers of hydrogen bonds for water-water and dioxane-water pairs in solution. We show that specific quantities are required to observe the difference in the solution structure across the employed force fields, such as the hydrogen bond network percolation and the cluster analysis of dioxane molecules in solution. It is shown that for lower numbers of water-water hydrogen bonds the average dioxane cluster size is also lower. Total number of hydrogen bonds per oxygen atom and dioxane cluster sizes are in good agreement with X-Ray experiments by Takamuku et al. The water hydrogen bond network analysis adequately reproduces the experimental percolation thresholds by Hernandez et al.
Publication based on the results of:
Ефимов К. Д., Журнал Новой экономической ассоциации 2026 № 72 С. 105–114
This study proposes a method for automatic detection of collusive behavior in electronic public procurement auctions based on analysis of the full bid trajectory. The empirical dataset comprises 508 auction histories from 2016–2020 collected from the RTS tender e-procurement platform; the positive class is labeled using case materials of the Federal Antimonopoly Service (FAS Russia), ...
Added: November 13, 2026
Sergey N. Koltcov, Budkovaia M., Surkov A. et al., IEEE Journal of Biomedical and Health Informatics 2026 P. 1–10
Large language models (LLMs) show promise for clinical decision support, but privacy constraints and unreliable free-text decisions limit deployment. We present Medotor, a locally deployed system for screening patients with chronic rhinosinusitis with nasal polyps (CRSwNP) for biologic therapy, and evaluate prompt design on 163 retrospective cases (132 eligible and 31 ineligible). Five models were ...
Added: November 13, 2026
Физулин А. В., Stepanyants V., Amerikanov A. et al., FUTURE TRANSPORTATION 2026 Vol. 6 No. 6 Article 264
Cooperative warning functions depend on whether V2X information becomes available in time to influence vehicle control. This article presents an event-based co-simulation framework coupling SUMO, ns-3 (ms-van3t), 5G-LENA NR sidelink and application records, with Sionna RT enabled for the intersection scenario. In 140 emergency-vehicle-warning runs, reducing mean packet reception ratio (PRR) from 0.9412 to 0.0675 ...
Added: November 12, 2026
Малюкова П. А., Baksheeva K., Рудаков К. И. et al., Письма в Журнал технической физики 2026 Т. 52 № 23 С. 27–30
This paper presents the results of a study on human skin emission under mental stress at a frequency of 247 GHz. An experimental setup based on a receiver utilizing a superconductor-insulator-superconductor (SIS) junction was developed. The study was conducted with 22 volunteers aged 18 to 73. The correlation between the SIS-junction-based detector and a galvanic ...
Added: November 12, 2026
Baksheeva K., Zhurin Y., Ozhegov R. et al., Письма в Журнал технической физики 2026 Т. 52 № 23 С. 19–22
This paper presents a study on the characteristics of terahertz (THz) emission from human skin under mental stress. The research was conducted using a single-pixel THz camera based on a superconducting integrated receiver. The resulting brightness-temperature images revealed localized spikes in the area of the bridge of the nose and the brow ridges, which may ...
Added: November 12, 2026
Budkov Y., The European Physical Journal E - Soft Matter 2026 Vol. 49 No. 105
We calculate fluctuation-induced contributions to the shear and configurational bulk viscosities arising from Korteweg stresses in a Gaussian scalar-field theory. Starting from the Ginzburg--Landau functional, we derive the stress tensor and examine its gauge freedom. The longitudinal stress is then subjected to the Mori projection. In
the symmetric Gaussian phase the projection onto the order-parameter zero ...
Added: November 11, 2026
Stoianova A. D., Trofimets V. Y., Matrokhina K. V., International Journal of Engineering, Transactions A: Basics 2025 Vol. 38 No. 4 P. 701–709
The article considers the issue of managerial decision-making in an oil and gas company, which is related to the class of multi-criteria choice problems. To improve the validity of decisions in the context of companies’ sustainable development it is proposed to implement a Decision Support System (DSS). A brief review of the existing methods of ...
Added: November 10, 2026
Minaev V., Измерительная техника 2026 Т. 75 № 5 С. 54–65
Для высокоточного контроля формы поверхностей оптических деталей применяют интерферометры Физо. Интерферометры Физо с общим путём используют для измерений такого параметра, как отклонение от плоскостности и сферичности (максимального размаха) PV (peak-valley), так как данная конструкция предотвращает влияние аберраций оптической системы на результаты измерений. При настройке интерферометра Физо на нулевую полосу, когда опорный и предметный пучки проходят ...
Added: November 10, 2026
Minaev V., Оптический журнал 2026 Т. 93 № 10 С. 43–52
Предмет исследования. Метод абсолютной калибровки интерференционного микроскопа с использованием поверхности жидкости в качестве эталонной плоскости. Цель работы. Повышение точности измерений профиля поверхности оптических деталей с помощью интерференционного микроскопа за счёт коррекции аберраций оптической системы с использованием жидкого эталонного зеркала. Метод. Метод двух экспозиций с вычитанием фазовых изображений эталонной поверхности. Сравнение результатов измерений высоты ступеньки с использованием жидкого зеркала в качестве ...
Added: November 10, 2026
Minaev V., Оптический журнал 2026 Т. 93 № 10 С. 31–42
Предмет исследования. Интерференционный метод измерений отклонений от плоскостности оптических поверхностей крупногабаритных плоских оптических элементов на базе интерферометра «PhSh-Лямбда» и оценка эффективности алгоритмов обработки интерферограмм в условиях вибрационных и воздушных возмущений. Цель работы. Расширение возможностей интерферометра «PhSh-Лямбда» путём использования его в качестве базового приёмно-передающего блока для широкоапартурного неравноплечного интерферометра Тваймана–Грина при контроле крупногабаритных плоских оптических элементов диаметром до 600 мм. ...
Added: November 10, 2026
Minaev V., Оптика и спектроскопия 2026 Т. 134 № 11 С. 1382–1390
Исследованы методы восстановления фазового распределения из интерферограмм при контроле формы и топографии поверхностей оптических элементов с целью разработки подхода, позволяющего выполнять реконструкцию фазы методом фазовых шагов по одной интерферограмме в полосах конечной ширины. Для этого, используя метод Фурье, вначале синтезируется набор сдвинутых по фазе интерферограмм, по которым с помощью метода фазовых шагов восстанавливается фазовое распределение. ...
Added: November 10, 2026
Alexey A. Sokolik, Azat F. Aminov, Vdovin E. et al., Applied Physics Letters 2026 Vol. 129 No. 16 P. 1–6
Electron tunneling between sheets of bilayer Bernal graphene twisted at different small angles was studied experimentally and theoretically. The current-voltage characteristics exhibit resonant peaks, steps, and regions of negative differential resistance, the origin of which is explained by the intersections of energy- and momentum-shifted electron dispersions of adjacent layers. A theoretical analysis of tunneling transport ...
Added: November 10, 2026
Sergei Koltcov, Ryumin D., Alexandr Axyonov et al., PeerJ Computer Science 2026 Article 12:e4141
Educational institutions face increasing pressure to adapt their curricula to the rapidly evolving demands of the job market, and recommender systems can be important tools to guide students in selecting courses that align with their career goals. We present EdFitter, a hybrid course recommendation system that combines pretrained text embeddings for retrieval with large language ...
Added: November 10, 2026
Guskov T., Gerke K., Kondratyuk N. et al., Molecular Simulation 2026 Vol. 52 No. 7 P. 546 – 555
Equilibration is often assumed rather than tested in molecular dynamics studies of confined liquid–liquid interfaces, even though different physical properties may relax on different time scales. In this work, equilibration is examined using an automated truncation method based on the marginal standard error rule. Interfacial geometry, wetting behaviour, and density-related properties are analysed for liquid–liquid ...
Added: November 10, 2026
Lukyanchuk V., Norman G., Kondratyuk N. et al., Scientific Reports 2026 Vol. 16 No. 1 Article 16435
Previously, it has been effectively shown that nuclear quantum effects (NQE) considerably influence the prediction of the warm dense hydrogen phase diagram. Here, we study the influence of NQE on the parameters of the conducting state formation in warm dense hydrogen using path integral molecular dynamics (PIMD) within the framework of the finite temperature density ...
Added: November 10, 2026
Zhurin Y., Baksheeva K., Ozhegov R. et al., Цифровая обработка сигналов 2026 № 3 С. 24–29
This paper presents a software tool developed for processing terahertz thermal images of the human face acquired during a controlled psychophysiological experiment. In the experiment, a 500 GHz single-pixel detector combined with a two-mirror scanning system forms a sequence of low-resolution thermal frames (700×51 pixels) of the subject’s face while the person undergoes relaxation and ...
Added: November 9, 2026
Abumusabh M., Adachi I., Adamczyk K. et al., Physical Review Letters 2026 Vol. 137 No. 19 Article 191901
We study the processes e+e− → Υ_J(1D)η and e+e− → Υ_J(1D)π+π− at center-of-mass energies √s=(10.73 – 11.02) GeV using a 142.5 fb−1 data sample, including 122 fb−1 near the Υ(10860) peak (√s = 10.866 GeV), collected with the Belle detector at the KEKB asymmetric-energy e+e− collider. From the peak sample, the products of Born cross ...
Added: November 9, 2026
Abumusabh M., Aggarwal L., Ahmed H. et al., Physical Review D - Particles, Fields, Gravitation and Cosmology 2026 Vol. 114 No. 5 Article 052016
We report the first observation of the decays B+ → Sigma_c(2455)++ Xi-_c'-bar and B0 → Sigma_c(2455)0 Xi0_c'-bar, with significances of 6.4σ and 5.3σ, respectively, including systematic uncertainties. This analysis is based on data samples containing 771.6×10^6 Υ(4S) decays collected with the Belle detector at the KEKB collider and 520.6×10^6 Υ(4S) decays collected with the Belle ...
Added: November 9, 2026
Abumusabh M., Adachi I., Aggarwal L. et al., Physical Review Letters 2026 Vol. 136 No. 23 Article 231802
We present a search for an invisible hidden-sector particle X_inv, produced in B0 → D0-bar X_inv and B± → h X_inv decays, where h = π±, K±, D_s±, p±. The search is performed using e+e− collision data recorded with the Belle detector, corresponding to 711 fb−1. No significant signal is observed. We set 90% confidence ...
Added: November 9, 2026
Neuberger A., Veretenenko I. I., Shalygin A. et al., Nature Communications 2026 Vol. 17 No. 1 P. 1–13
Polyamines are organic cations that are present at sub-millimolar concentrations
in the cytoplasm and extracellular fluids and serve as versatile modulators
of TRP channels, fine-tuning their functions in physiological and
pathological contexts, including pain, inflammation and cancer. Despite
extensive functional studies, the structural basis by which polyamines regulate
TRP channels remains unclear. Here, we combine calcium imaging, electrophysiology,
cryo-electron microscopy, mutagenesis ...
Added: November 7, 2026
Neuberger A., Shalygin A., Veretenenko I. I. et al., Nature Communications 2025 Vol. 16 No. 1 P. 1–16
TRPV6 is a member of the vanilloid subfamily of transient receptor potential
channels, which serves as the master regulator of Ca2+ homeostasis. TRPV6
functions as a constitutively active Ca2+ channel, and emerging evidence
indicates that its overactivity underpins the progression of several human
diseases, including cancer. Hence, there is a pressing need to identify TRPV6
inhibitors in conjunction with a ...
Added: November 7, 2026
Andrey N. Chibisov, Pugachevskii M., Kuzmenko A. et al., Nanotechnology Reviews 2022 Vol. 11 No. 1 P. 620–624
Cerium oxide nanoparticles have unique catalytic and oxygen storage capacity properties. In this work, the morphology and size of cerium oxide nanoparticles were experimentally and theoretically investigated. For the synthesis of nanoparticles, the laser ablation method was used. The analysis of the size and morphological characteristics of nanoparticles was performed using transmission electron microscopy. Using ...
Added: October 11, 2026
Корзникова Е. А., Babicheva R. I., Davletbakov A. A. et al., JOURNAL OF MATERIALS SCIENCE: MATERIALS IN ENGINEERING 2026 Vol. 21 Article 84
The influence of crack position and its size on short-range ordering (SRO) and high-temperature cyclic deformation behavior of refractory high-entropy alloy (RHEA) HfNbTiZr using bicrystal models has been investigated by combined Monte-Carlo (MC) and molecular dynamics (MD) simulations. It was revealed that the SRO process is affected not only by the crack size, namely the ...
Added: September 24, 2026
Water confined in heterogeneous clay–quartz pores: Structure and dynamics from atomistic simulations
Glushak A., Tararushkin E., Smirnov G., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2027 Vol. 752 Article 141756
The molecular-scale behavior of water in heterogeneous clay–quartz systems is critical for understanding cementation processes in natural soils and compacted bentonite, which is crucial for oil recovery and nuclear waste disposal barriers construction. Here we investigate how heterogeneity of mixed Na-montmorillonite and α-quartz surfaces affect water structure and dynamics in nanopores of 2.5 to 60 Å ...
Added: September 15, 2026