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Crystal structure prediction at finite temperatures

npj Computational Materials 2023年第1期9卷 306-313页

作者： Ivan A.Kruglov Alexey V.Yanilkin Yana Propad Arslan B.Mazitov pavel Rachitskii Artem R.Oganov Moscow Institute of Physics and Technology 9 Institutsky laneDolgoprudny 141700Russia Dukhov Research Institute of Automatics(VNIIA) Moscow 127055Russia Emerging Technologies Research Center XPANCEODubai Investment Park FirstDubaiUnited Arab Emirates Skolkovo Institute of Science and Technology Skolkovo Innovation Center30-1 Bolshoy blvdMoscow 121205Russia.

Crystal structure prediction is a central problem of crystallography and materials science, which until mid-2000s was consideredintractable. Several methods, based on either energy landscape exploration or, more commonly, global optimization, largely solvedthis problem and enabled fully non-empirical computational materials discovery. A major shortcoming is that, to avoid expensivecalculations of the entropy, crystal structure prediction was done at zero Kelvin, reducing to the search for the global minimum ofthe enthalpy rather than the free energy. As a consequence, high-temperature phases (especially those which are not quenchableto zero temperature) could be missed. Here we develop an accurate and affordable solution, enabling crystal structure prediction atfinite temperatures. Structure relaxation and fully anharmonic free energy calculations are done by molecular dynamics with aforcefield (which can be anything from a parametric forcefield for simpler cases to a trained on-the-fly machine learning interatomicpotential), the errors of which are corrected using thermodynamic perturbation theory to yield accurate results with full ab initioaccuracy. We illustrate this method by applications to metals (probing the P–T phase diagram of Al and Fe), a refractory covalentsolid (WB), an Earth-forming silicate MgSiO_(3) (at pressures and temperatures of the Earth’s lower mantle), and ceramic oxide HfO_(2).

关键词： prediction structure Crystal

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Color-preserving passive radiative cooling for an actively temperature-regulated enclosure

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Light(Science & Applications) 2022年第6期11卷 1130-1138页

作者： Yining Zhu Hao Luo Chenying Yang Bing Qin Pintu Ghosh Sandeep Kaur Weidong Shen Min Qiu pavel Belov Qiang Lie State Key Laboratory of Modern Optical Instrumentation College of Optical Science and EngineeringZhejiang University310027 HangzhouChina Key Laboratory of 3D Micro/Nano Fabrication and Characterization of Zhejiang Province School of EngineeringWestlake University18 Shilongshan Road310024 HangzhouZhejiang ProvinceChina Institute of Advanced Technology Westlake Institute for Advanced Study18 Shilongshan Road310024 HangzhouZhejiang ProvinceChina Department of Physics and Engineering ITMO UniversitySaint PetersburgRussia

Active temperature control devices are widely used for the thermal management of enclosures,including vehicles and *** radiative cooling has been extensively studied;however,its integration with existing actively temperature regulated and decorative enclosures has slipped out of the research at status ***,we present a photonic-engineered dual-side thermal management strategy for reducing the active power consumption of the existing temperature-regulated enclosure without sacrificing its *** coating the exterior and interior of the enclosure roof with two visible-transparent films with distinctive wavelength-selectivity,simultaneous control over the energy exchange among the enclosure with the hot sun,the cold outer space,the atmosphere,and the active cooler can be implemented.A power-saving of up to 63%for active coolers of the enclosure is experimentally demonstrated by measuring the heat flux compared to the ordinary enclosure when the set temperature is around 26℃.This photonic-engineered dual-side thermal management strategy offers facile integration with the existing enclosures and represents a new paradigm toward carbon neutrality.

关键词： radiative passive preserving

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Comparison of three methods for natural gas dehydration

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Journal of Natural Gas Chemistry 2011年第5期20卷 471-476页

作者： Michal Netusil pavel Ditl Department of Process Engineering Czech Technical University

This paper compares three methods for natural gas dehydration that are widely applied in industry：（1） absorption by triethylene glycol, （2） adsorption on solid desiccants and （3） condensation. A comparison is made according to their energy demand and suitability for use. The energy calculations are performed on a model where 105 Nm3/h water saturated natural gas is processed at 30 °C. The pressure of the gas varies from 7 to 20 MPa. The required outlet concentration of water in natural gas is equivalent to the dew point temperature of -10 °C at gas pressure of 4 MPa.

关键词： gas reservoir underground gas storage natural gas gas dehydration

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Investigation on regional attenuation of Vrancea (Romania) intermediate-depth earthquakes

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Earthquake Engineering and Engineering Vibration 2018年第3期17卷 501-509页

作者： Florin pavel Radu Vacareanu Seismic Risk Assessment Research Center Technical University of Civil Engineering

This paper aims at investigating possible regional attenuation patterns in the case of Vrancea（Romania） intermediate-depth *** 500 pairs of horizontal components recorded during 13 intermediate-depth Vrancea earthquakes are employed in order to evaluate the regional attenuation *** recordings are grouped according to the azimuth with regard to the Vrancea seismic source and subsequently,Q models are computed for each azimuthal zone assuming similar geometrical ***,the local soil amplification which was disregarded in a previous analysis performed for Vrancea intermediate-depth earthquakes is now clearly *** results show minor differences between the four regions situated in front of the Carpathian Mountains and considerable differences in attenuation of seismic waves between the forearc and backarc regions（with regard to the Carpathian Mountains）.Consequently,an average Q model of the type Q（f） = 115×f^1.25 is obtained for the four forearc regions,while a separate Q model of the type Q（f） = 70×f^0.90 is computed for the backarc *** results highlight the need to evaluate the seismic hazard of Romania by using ground motion models which take into account the different attenuation between the forearc/backarc regions.

关键词： Fourier amplitude spectrum azimuth dependency source-to-site distance Q model local soil conditions

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Transonic Instability in Entrance Part of Mixing Chamber of High-Speed Ejector

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Journal of Thermal Science 2005年第3期14卷 258-263,271页

作者： Vaclav Dvorak pavel Safarik Technical University of Liberec Faculty of Mechanical Engineering Division of Power Engineering Halkova 6 461 17 Liberec Czech Republic Ph.DCzech Technical University in Prague Faculty of Mechanical Engineering 207- Institute of Fluid Dynamics and Power Engineering Division of Fluid Dynamics and Thermodynamics. Technicka 4 166 07 Praha 6 Czech Republic

The paper deals with experimental and numerical study of flow structure in two-dimensional model of supersonic ejector. Schlieren pictures of flow structure were taken, static pressure distributions on side wall were measured and Fluent software to calculate the flow structure in supersonic ejector was used. For certain region of back pressure ratio pb/p02 and stagnation pressure ratio of both streams p01/p02 the terminal shock wave is close to the trailing edge of the primary flow nozzle and a transonic instability occurs. The instability causes the movement of position of boundary layer separation, the structure of shock waves changes and all flow structure oscillates. The movie of these regimes during schlieren experiments was taken and relevant numerical modelling was performed.

关键词：跨音速流动不稳定性混频震动波排除器

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SSABA:Search Step Adjustment Based Algorithm

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Computers, Materials & Continua 2022年第6期71卷 4237-4256页

作者： Fatemeh Ahmadi Zeidabadi Ali Dehghani Mohammad Dehghani Zeinab Montazeri Stepán Hubálovsky pavel Trojovsky Gaurav Dhiman Department of Mathematics and Computer Sciences Sirjan University of TechnologySirjanIran Department of Civil Engineering Islamic Azad UniversityEstahban BranchEstahbanIran Department of Mathematics Faculty of ScienceUniversity of Hradec KrálovéHradec Králové50003Czech Republic Department of Electrical and Electronics Engineering Shiraz University of TechnologyShirazIran Department of Applied Cybernetics Faculty of ScienceUniversity of Hradec KrálovéHradec Králové50003Czech Republic Department of Computer Science Government Bikram College of CommercePatialaPunjabIndia

Finding the suitable solution to optimization problems is a fundamental challenge in various *** algorithms are one of the effective stochastic methods in solving optimization *** this paper,a new stochastic optimization algorithm called Search StepAdjustment Based Algorithm(SSABA)is presented to provide quasi-optimal solutions to various optimization *** the initial iterations of the algorithm,the step index is set to the highest value for a comprehensive search of the search ***,with increasing repetitions in order to focus the search of the algorithm in achieving the optimal solution closer to the global optimal,the step index is reduced to reach the minimum value at the end of the algorithm *** is mathematically modeled and its performance in optimization is evaluated on twenty-three different standard objective functions of unimodal and multimodal *** results of optimization of unimodal functions show that the proposed algorithm SSABA has high exploitation power and the results of optimization of multimodal functions show the appropriate exploration power of the proposed *** addition,the performance of the proposed SSABA is compared with the performance of eight well-known algorithms,including Particle Swarm Optimization(PSO),Genetic Algorithm(GA),Teaching-Learning Based Optimization(TLBO),Gravitational Search Algorithm(GSA),Grey Wolf Optimization(GWO),Whale Optimization Algorithm(WOA),Marine Predators Algorithm(MPA),and Tunicate Swarm Algorithm(TSA).The simulation results show that the proposed SSABA is better and more competitive than the eight compared algorithms with better performance.

关键词： Optimization population-based optimization problem search step optimization algorithm minimization maximization

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Description of the Nature Using the Models Developed in Euclidean Space

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Natural Science 2022年第2期14卷 78-93页

作者： pavel A. Stabnikov Institute of Inorganic Chemistry A. V. Nikolaeva SB RAS Novosibirsk Russia

In elucidating the laws of matter motion, it is necessary also to take into account the subjective human possibilities to think and construct models. These possibilities are restricted to the framework of Euclidean space. No problems could arise during the development of the laws of classical science. However, it was established later on that in some areas it was rather difficult to describe the motion of the matter in terms of Euclidean models. In these cases, researchers either introduce a space of higher dimensionality, use complex numbers, or make some deformations of our habitual Euclidean space. Those were exactly the cases for which the pseudo-Euclidean, Hilbertian, reciprocal, micro-Euclidean and other spaces were proposed. Humans are able to think only in terms of Euclidean space. So, to provide a correct description of unusual motion of matter, the necessity arises to transform the information into the understandable Euclidean space. The operators suitable for these purposes are Lorentz transformations, Schrodinger equation, the integral transformations of Fourier and Weierstrass, etc. The features of information transformations between different spaces are illustrated with the examples from the areas of X-ray structural analysis and quantum physics.

关键词： Modeling in Euclidean Space Direct Inverse Hilbert and Other Spaces Integral Transformations An Increase in the Infinitesimal

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Vibrocorer for undisturbed sampling of firn aquifer layers in Greenland: general concept

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Advances in Polar Science 2023年第3期34卷 232-235页

作者： pavel TALALAY XIAN Tao FAN Xiaopeng LI Bing LI Yazhou GONG Da Polar Research Center Jilin UniversityChangchun 130000China China University of Geosciences(Beijing) Beijing 100083China

The firn aquifer beneath the Greenland Ice Sheet may play a significant role in rising sea level. Both traditional mechanical drilling and electric thermal drilling are poorly adapted for effective, low-disturbance sampling in firn aquifers. We propose using a vibrocoring technique for the undisturbed sampling of dry firn and firn aquifer layers. A remote-controlled vibrocorer is designed to obtain 1-m-long cores with a diameter of 100 mm. The depth capacity of the system is approximately 50 m. The total weight of the vibrocoring system with the surface auxiliary equipment is approximately 110 kg, and corer assembly itself weighs ~60 kg.

关键词： Greenland Ice Sheet undisturbed sampling vibrocoring firn aquifer

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The modern state of the European saiga population(Saiga tatarica tatarica):mtDNA,DRB3 MHC gene,and microsatellite diversity

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Integrative Zoology 2023年第4期18卷 661-676页

作者： Nadezhda Vladimirovna KASHININA Anna Anatolievna LUSHCHEKINA pavel Alexandrovich SOROKIN Karina Karenovna TARASYAN Marina Vladimirovna KHOLODOVA A.N.Severtsov Institute of Ecology and Evolution of the Russian Academy of Sciences MoscowRussia

INTRODUCTION The saiga antelope[Saiga tatarica(Linnaeus,1766)]is an extant representative of the large herbivorous mammals’complex of Pleistocene steppe-tundra ecosystem(Bannikov et al.1961;Baryshnikov et al.1998).In the course of its evolutionary history,under the influence of global climate changes and later anthropogenic factors,the species experienced multiple changes in number and *** the last Ice Age,the saiga range in Eurasia was integral and achieved its maximum in the entire species history:In the west,it reached the Pyrenees and the Alps,and in the east inhabited Yakutia and Chukotka(Kahlke 2014).The disintegration of the range is directly related and correlates well with the destruction of tundra ecosystems(Baryshnikov et al.1998).Currently,there are two subspecies of the saiga:the Mongolian saiga,***(=***),and nominative subspecies,*** Mongolian subspecies is represented by a single saiga population in *** are four populations of the nominative subspecies in the arid ecosystems of Kazakhstan(Ural,Betpakdala,Ustyurt populations)and Russia(Northwest Pre-Caspian population).

关键词： ecosystems Northwest subspecies

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Photo-stability and Photo-damage of SPASER Nanoparticles under Nanosecond Pulsed-laser

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Chinese Journal of Chemistry 2022年第4期40卷 507-514页

作者： Jian-Hua Wang Shao-Peng Wang pavel N.Melentiev Bin Kang Jing-Juan Xu Hong-Yuan Chen State Key Laboratory of Analytical Chemistry for Life Science and Collaborative Innovation Center of Chemistry for Life Sciences School of Chemistry and Chemical EngineeringNanjing UniversityNanjingJiangsu 210023China Institute of Spectroscopy of the Russian Academy of Sciences TroitskMoscow 108840Russia

Comprehensive Summary SPASER nanoparticle(NP),with small size,ultranarrow spectral-line and good biocompatibility,is a potential biomedical ***,owning to the striking light absorption capacity of Au-resonator,huge energy could accumulate under strong pumping-laser,which would lead to poor photo-stability and unexpected photo-damage to SPASER NP,and is harmful to its future practical application but hasn't been systematically studied in experiment.

关键词： SPASER Nanoparticles Probe Laser spectroscopy Photophysics

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