Data-driven optimization study of the multi-relaxation-time lattice Boltzmann method for solid-liquid phase change

Sharp phase interfaces and accurate temperature distributions are important criteria in the simulation of solid-liquid phase changes.The multi-relaxation-time lattice Boltzmann method(MRT-LBM)shows great numerical performance during simulation;however,the value method of the relaxation parameters needs to be specified.Therefore,in this study,a random forest(RF)model is used to discriminate the importance of different relaxation parameters to the convergence,and a support vector machine(SVM)is used to explore the decision boundary of the convergent samples in each dimensional model.The results show that the convergence of the samples is consistent with the sign of the decision number,and two types of the numerical deviations appear,i.e.,the phase mushy zone and the non-physical heat transfer.The relaxation parameters chosen on the decision boundary can further suppress the numerical bias and improve numerical accuracy.

Solid-liquid phase equilibrium for the system ammonium polyphosphate-urea ammonium nitrate-potassium chloride-water at 273.2 K

Based on the dynamic method,a quaternary system of ammonium polyphosphate (APP)-urea ammonium nitrate (UAN,CO(NH_(2))_(2)-NH_(4)NO_(3))-potassium chloride (KCl)-H_(2)O and its subsystems (APP-[CO(NH_(2))_(2)-NH_(4)NO_(3)]-H_(2)O,KCl-[CO(NH_(2))_(2)-NH_(4)NO_(3)]-H_(2)O and APP-KCl-H_(2)O) were systematically investigated at the temperature of 273.2 K.Each ternary phase diagram contains one invariant point and three crystallization regions.The crystallization regions are:(1)(NH_(4))_(3)HP_(2)O_(7),(NH_(4))_(4)P_(2)O_(7)and ((NH_(4))_(3)HP_(2)O_(7)+(NH_(4))_(4)P_(2)O_(7)) for APP-[CO(NH_(2))_(2)-NH_(4)NO_(3)]-H_(2)O diagram;(2) KCl,KNO_(3)and(KCl+KNO_(3)) for KCl-[CO(NH_(2))_(2)-NH_(4)NO_(3)]-H_(2)O diagram and (3)(NH_(4))_(3)HP_(2)O_(7),KCl and((NH_(4))_(3)HP_(2)O_(7)+KCl) for APP-KCl-H_(2)O diagram.The quaternary phase diagram of APP-[CO(NH_(2))_(2)-NH_(4)NO_(3)]-KCl-H_(2)O has no quaternary invariant point but includes four solid phase crystallization regions,i.e.,(NH_(4))_(3)HP_(2)O_(7),(NH_(4))_(4)P_(2)O_(7),KNO_(3)and KCl,in which the KNO_(3)region occupies the largest area.The maximum total nutrient content (N+P_(2)O_(5)+K_(2)O) existing as ionic forms in the APP-[CO(NH_(2))_(2)-NH_(4)NO_(3)]-H_(2)O,KCl-[CO(NH_(2))_(2)-NH_(4)NO_(3)]-H_(2)O,APP-KCl-H_(2)O and quaternary systems is 44.70%,32.86%,45.56%and 46.23%(mass),respectively,indicating that the maximum nutrient content can be reached using raw materials of the corresponding systems to prepare liquid fertilizer.In the quaternary system,the content of NH_(4)~+-N ascends with the increase of the total nutrient content,while the contents of NO_(3)^(-)-N and CO(NH_(2))_(2)-N increase with elevated total N.This work can help optimize the operating parameters for the production,storage and transportation of liquid fertilizers.

SOLID-LIQUID PHASE TRANSFER CATALYTIC SYN THESIS Ⅸ: THE SYNTHESIS OF α-AMINO ACIDS VIA ALICYLATION OF ALDIMINE UNDER MICROWAVE IRRADIATION,

The rapid alkylation of methyl N-benzylidene glycinate with halides under microwave irradiation using solid-liquid phase transfer condition without solvent has been achieved wilhin only one minute. After hydrolysis of alkylated products the corresponding α-amino acids were obtained in overall yield 43.6～62.5%.

THE APPLICATON OF ULTRASOUND TO THE DI-ALKYLATION AND CYCLO-DI-ALKYLATION OF ETHYL CYANOACETATE UNDER SOLID-LIQUID PHASE TRANSFER CONDITIONS

Comparative experiments show that ultrasonic irradiation reduces the reaction times and improves the yields in the di-alkylation and cyclo-di-alkylation of ethyl cyanoacetate under solid-liquid phase transfer conditions.

SOLID-LIQUID PHASE TRANSFER AND COBALT OR PALLADIUM COMPLEX CATALYZED SYNTHESIS OF ANHYDRIDES FROM ACYL CHLORIDES

Acyl chloride can efficiently be converted into anhydride under solid liquid phase transfer catalysis by using bis(triphenylphosphine)cobalt dichloride or bis(triphenylphospine)palladium dichloride as the catalyst.

Studies on Solid-Liquid Phase Transfer Equilibrium of Onium Salts(Ⅱ)

The present paper contains the effects of the ammonium ion, counter ion, solvent and anion being transferred on the solid-liquid phase transfer equilibrium constant of quaternary ammonium salts. The most striking difference between solid-liquid and liquid-liquid phase transfer equilibriums is that the length of alkyl chain shows a large effect on the latter but little on the former This means that the chain length affects only the hydrophobicity, rather than the lipophilicity.Keywords Quaternary ammonium salt, Phase transfer catalysis, Equilibrium constant, Hydrophobicity, Lipophilicity

REACTION OF ETHYL N-CYANOMETHYLBENZEHECARBOXIMIDATE WITH ALIPHATIC ALDEHYDES UNDER THE SOLID-LIQUID PHASE TRANSFER CATALYSIS

Ethyl N-cyanomethytbenzenecarboximidate reacted with aliphatic aldehydes under the solid-liquid PTC condition to gire a-ethoxyphenylmethylene- aminoacrylonitrile derivatives and oxazoline derivatives.It is a convenient and new method for synthesis of β,β'-dihyroxy-a-amino acids by hydrolysis of the oxazoline derivatives.

Solid-Liquid Phase Equilibria in the Aqueous System Containing Potassium,Magnesium,and Borate at 308.15 K

Experimental studies on the solubility, density, refractive index, and pH value in the aqueous system containing potassium, magnesium, and borate at 308.15 K were determined with the method of isothermal dissolution equilibrium. Based on the experimental results, the diagrams of solubility, density, refractive index, and pH value in this system were plotted. We found that there were one eutectic point and two crystallization regions corresponding to the large area of inderite (L + Mg2B6O11·15H2O) and the relatively small area of potassium borate tetrahydrate (L + K2B4O7 ·4H2O), respectively. Neither double salt nor solid solution was found in this system. The physicochemical properties (density, refractive index, and pH value) in solution at 308.15 K changed regularly with increasing potassium borate concentration. The calculated values of density and refractive index using empirical equations of the aqueous system were in good agreement with the experimental values.

Efficient and Convenient Synthesis of Diethers from Furoin Under Ultrasound and Solid-liquid Phase Transfer Catalysis Conditions

Compounds having an active hydroxy group, such as, acyloins can be easily alkylated by alkyl halides in the presence of a phase transfer catalyst （PTC）. The reaction is usually carried out in the presence of con-centrated aqueous sodium or potassium hydroxide and a phase transfer catalyst, such as, quaternary ammonium salts^[1-3] species, miscible which facilitate the interphase transfer of making reactions between reagents in two im-phases possible. The reaction involves a series of equilibrium and mass-transfer steps.

Synthesis of n-Butyl Acetate by Microwave Irradiation Under the Assistance of Solid-Liquid Phase Transfer Catalysis Without Solvent

Introduction Microwave irradiation has been very widely used in heating, cooking and brewing. Several papers which describe the use of domestic microwave ovens to perform rapid organic synthesis in solution have been published. The high heating efficiency gives rise to remarkable rate of reaction and dramatic reduction of reaction time. Nevertheless, its application seems to be limited to these procedures because of

The “Cigar” Type of Solid-Liquid Phase Transition of the Two-Dimensional Ternary System

In this paper,the free energies of solid and liquid phase of two-dimensional Collins ternary system have been given,the equations of phase equilibrium between solid and liquid have been found.The“cigar”type of solid-liquid phase transition has been discussed.The phase diagrams obtained are similar to those of the three-dimensional true alloy system.

Comparative Heat Transfer Data for Solid-Liquid Phase Change of D-Mannitol and Adipic Acid

The goal of this work was to measure the heat transfer rates from thermofluid, Therminol 66, to two phase change materials, D-mannitol and adipic acid. It concerns the determination of heat transfer coefficients for the design of a concentrated solar energy plant requiring PCM thermal energy storage and is part of a wider set of experiments, where several PCMs were tested. An experimental installation was used with a cylindrical vessel with three tubes disposed almost horizontally (5°inclination), containing the phase change material, around which the thermal fluid flowed almost perpendicular to the tubes. The experimental installation allowed to recreate heating and cooling cycles. In order to evaluate the influence of the flow on the rate at which the heating and cooling processes took place, tests were performed at different thermofluid mass flow rates, concluding that there is no great influence, since the thermal resistance inside the tubes is much higher than on the outside. D-mannitol and adipic acid, present different phase change temperatures, 164°C for D-mannitol and 152°C for adipic acid. The average heat transfer coefficient, during the phase change process, was of 340 W/(m2K) for D-mannitol and 1320 W/(m2K) for adipic acid.

Study of the Desulfurization Process and Gas-Solid-Liquid Phase Distribution under the Complex Humidification Conditions in Dense Tower

In making the gas-solid-liquid phase analysis, based on the collaborative study of the internal and external humidification ratio of desulfurization efficiency, determine the humidifier ratio within 60% to 75%, that can make the best balance between the respective merits of a simple tower humidifiers tower humidifier way, optimizing the overall desulfurization reaction, effectively reducing the sticky wall, stick in the desulfurization efficiency and reduce the wall to achieve a balance between the balance, without increasing the sorbent and process water, under the premise can promote the desulfurization reaction, improve the desulfurization sorbent utilization and efficiency, help desulfurization reaction system is stable, efficient and economic operation, the gas-liquid-solid three-phase to achieve better synergy.

基于CTA颅内动脉瘤形态联合PHASES评分对破裂出血预测研究

目的:分析头颈部计算机断层扫描血管成像(CTA)联合PHASES评分对颅内动脉瘤(IA)破裂出血的预测价值。方法:回顾性分析2021年10月—2023年9月东莞市长安医院诊治的IA患者临床资料,根据IA破裂出血与否分为IA破裂组(n=46)和IA未破裂组(n=44),收集两组临床资料,对比两组患者CTA影像瘤体特征参数和PHASES评分结果。采用受试者工作特征(ROC)曲线分析两者联合预测动脉瘤破裂的效能。结果:IA破裂组高血压、糖尿病发生率及PHASES评分均高于IA未破裂组,差异有统计学意义(P <0.05)。两组病灶位置以颈内动脉(ICA)和大脑中动脉(MCA)为主,但IA破裂组病灶位置在MCA的占比为41.30%,高于IA未破裂组的20.45%,瘤体>7 mm的最多(瘤体7~9.9 mm占65.22%),瘤体形态不规则占58.7%,未破裂组病灶位置在ICA最多(68.18%),瘤体<7 mm的居多(75.00%),瘤体形态规则囊状动脉瘤占93.18%,差异有统计学意义(P <0.05)。CTA瘤体特征参数比较,IA破裂组患者瘤颈宽度、瘤体高度、瘤体长度、动脉瘤最大直径、入射夹角、动脉瘤体颈比等参数均高于IA未破裂组,差异有统计学意义(P <0.05)。CTA瘤体特征参数+PHASES评分联合预测曲线下面积为0.916,高于CTA瘤体特征参数(0.901)和PHASES评分(0.731)。结论:CTA瘤体特征参数+PHASES评分联合预测IA患者破裂出血效能最佳。

In situ observation of the phase transformation kinetics of bismuth during shock release

A time-resolved x-ray diffraction technique is employed to monitor the structural transformation of laser-shocked bismuth.Results reveal a retarded transformation from the shock-induced Bi-Ⅴphase to a metastable Bi-Ⅳphase during the shock release,instead of the thermodynamically stable Bi-Ⅲphase.The emergence of the metastable Bi-Ⅳphase is understood by the competitive interplay between two transformation pathways towards the Bi-Ⅳand Bi-Ⅲ,respectively.The former is more rapid than the latter because the Bi-Ⅴto B-Ⅳtransformation is driven by interaction between the closest atoms while the Bi-Ⅴto B-Ⅲtransformation requires interaction between the second-closest atoms.The nucleation time for the Bi-Ⅴto Bi-Ⅳtransformation is determined to be 5.1±0.9 ns according to a classical nucleation model.This observation demonstrates the importance of the formation of the transient metastable phases,which can change the phase transformation pathway in a dynamic process.

Influence of Omega 3 Fatty Acid Supplementation on Phase Angle Values of People Living with HIV/AIDS with Lipodystrophy Secondary to Antiretroviral Therapy: A Randomized Clinical Trial

Objective: The measurement of phase angles is an important monitoring parameter and supplementation with omega-3 could promote benefits by modulating the electrical potential of membranes and increasing body cell mass. This study aimed to evaluate the effectiveness of omega-3 fatty acid supplementation on the phase angle of people living with HIV/AIDS. Methods: In this study, 63 individuals of all genders who were undergoing outpatient follow-up and showed lipodystrophy due to highly active antiretroviral therapy were analyzed. Our sample consisted of two groups, one that received supplementation containing 2550 mg of omega-3/day (1080 mg of eicosapentaenoic acid and 720 mg of docosahexaenoic acid) for three months (n = 32) and another that underwent nutrition guidance (n = 31). Phase angle and body cell mass were assessed for both groups and compared at the beginning of research (T0) and after our intervention (T1) for each group separately. Results: Phase angle averaged 6.45° ± 1.06 SD. The comparison between T0 and T1 showed a significant increase in phase angle and body cell mass, whereas the guidance group showed a decrease in body cell mass at T1 in relation to T0, with a significant p-value. Variance in phase angle between moments showed significant values between T0 and T1 in the supplementation group for all genders. Conclusion: Omega-3 positively modulated patients phase angle and body cell mass, but we emphasize the need for other studies that can solidify knowledge about supplementation dosage and intervention time.

Reversible solid-liquid conversion enabled by self-capture effect for stable non-flow zinc-bromine batteries

Non-flow aqueous zinc-bromine batteries without auxiliary components(e.g.,pumps,pipes,storage tanks)and ion-selective membranes represent a cost-effective and promising technology for large-scale energy storage.Unfortunately,they generally suffer from serious diffusion and shuttle of polybromide(Br^(-),Br^(3-))due to the weak physical adsorption between soluble polybromide and host carbon materials,which results in low energy efficiency and poor cycling stability.Here,we develop a novel self-capture organic bromine material(1,10-bis[3-(trimethylammonio)propyl]-4,4'-bipyridinium bromine,NVBr4)to successfully realize reversible solid complexation of bromide components for stable non-flow zinc-bromine battery applications.The quaternary ammonium groups(NV^(4+)ions)can effectively capture the soluble polybromide species based on strong chemical interaction and realize reversible solid complexation confined within the porous electrodes,which transforms the conventional“liquid-liquid”conversion of soluble bromide components into“liquid-solid”model and effectively suppresses the shuttle effect.Thereby,the developed non-flow zinc-bromide battery provides an outstanding voltage platform at 1.7 V with a notable specific capacity of 325 mAh g^(-1)NVBr4(1 A g^(-1)),excellent rate capability(200 mAh g^(-1)NVBr4 at 20 A g^(-1)),outstanding energy density of 469.6 Wh kg^(-1)and super-stable cycle life(20,000 cycles with 100%Coulombic efficiency),which outperforms most of reported zinc-halogen batteries.Further mechanism analysis and DFT calculations demonstrate that the chemical interaction of quaternary ammonium groups and bromide species is the main reason for suppressing the shuttle effect.The developed strategy can be extended to other halogen batteries to obtain stable charge storage.

Theory and verification of moiréfringes for x-ray three-phase grating interferometer

Dual-phase and three-phase grating x-ray interference is a promising new technique for grating-based x-ray differential phase contrast imaging.Dual-phase grating interferometers have been relatively completely studied and discussed.In this paper,the corresponding imaging fringe formula of the three-phase grating interferometer is provided.At the same time,the similarities and differences between the three-phase grating interferometer and the dual-phase grating interferometer are investigated and verified,and that the three-phase grating interferometer can produce large-period moiréfringes without using the analyzing grating is demonstrated experimentally.Finally,a simple method of designing three-phase grating and multi-grating imaging systems from geometric optics based on the thin-lens theory of gratings is presented.These theoretical formulas and experimental results provide optimization tools for designing three-phase grating interferometer systems.

Phase-engineering modulation of Mn-based oxide cathode for constructing super-stable sodium storage

The Mn-based oxide cathode with enriched crystal phase structure and component diversity can provide the excellent chemistry structure for Na-ion batteries.Nevertheless,the broad application prospect is obstructed by the sluggish Na^(+)kinetics and the phase transitions upon cycling.Herein,we establish the thermodynamically stable phase diagram of various Mn-based oxide composites precisely controlled by sodium content tailoring strategy coupling with co-doping and solid-state reaction.The chemical environment of the P2/P'3 and P2/P3 biphasic composites indicate that the charge compensation mechanism stems from the cooperative contribution of anions and cations.Benefiting from the no phase transition to scavenge the structure strain,P2/P'3 electrode can deliver long cycling stability(capacity retention of 73.8%after 1000 cycles at 10 C)and outstanding rate properties(the discharge capacity of 84.08 mA h g^(-1)at 20 C)than P2/P3 electrode.Furthermore,the DFT calculation demonstrates that the introducing novel P'3 phase can significantly regulate the Na^(+)reaction dynamics and modify the local electron configuration of Mn.The effective phase engineering can provide a reference for designing other high-performance electrode materials for Na-ion batteries.

In-Situ Atomic-Scale Observation of Brownmillerite to Ruddlesden-Popper Phase Transition Tuned by Epitaxial Strain in Cobaltites

Phase transitions involving oxygen ion extraction within the framework of the crystallographic relevance have been widely exploited for sake of superconductivity,ferromagnetism,and ion conductivity in perovskiterelated oxides.However,atomic-scale pathways of phase transitions and ion extraction threshold are inadequately understood.Here we investigate the atomic structure evolution of LaCoO_(3) films upon oxygen extraction and subsequent Co migration,focusing on the key role of epitaxial strain.The brownmillerite to Ruddlesden-Popper phase transitions are discovered to stabilize at distinct crystal orientations in compressive-and tensile-strained cobaltites,which could be attributed to in-plane and out-of-plane Ruddlesden-Popper stacking faults,respectively.A two-stage process from exterior to interior phase transition is evidenced in compressive-strained LaCoO_(2.5),while a single-step nucleation process leaving bottom layer unchanged in tensile-strained situation.Strain analyses reveal that the former process is initiated by an expansion in Co layer at boundary,whereas the latter one is associated with an edge dislocation combined with antiphase boundary.These findings provide a chemomechanical perspective on the structure regulation of perovskite oxides and enrich insights into strain-dependent phase diagram in epitaxial oxides films.