Triclabendazole is an effective medication to treat fascioliasis and paragonimiasis parasitic infections. We implemented a reliable quantum mechanical method which is density functional theory at the level of ωB97XD/6-31G* along with embedded f...
Abstract: Polymorphic screening and transformation of molecular crystals are presently popular research areas in pharmaceutical studies. In this study, we developed an ab initio method to examine the structures, spectra, and stabilities of β-lac...
The influence of calcination time on the phase transformation and crystallization kinetics of anodized titania nanotube arrays was studied using in-situ isothermal and non-isothermal synchrotron radiation diffraction from room temperature to 900 °C....
Recent advances in phase transition transduction enabled the design of a non-resonant broadband mechanical energy harvester that is capable of delivering an energy density per cycle up to two orders of magnitude larger than resonant cantilever piezoe...
It was demonstrated during the past decade that an ultra-short intense laser pulse tightly-focused deep inside a transparent dielectric generates an energy density in excess of several MJ/cm3. Such an energy concentration with extremely high heating...
The effect of composition and temperature on the large field behavior of [011]C cut and poled (d32-mode) rhombohedral relaxor ferroelectric 0.24PIN-(1−x)PMN-xPT single crystals was characterized under electromechanical loading and the relative phase...
Due to their outstanding mechanical properties and soft magnetic characteristics, cobalt-based metallic glassy alloys have stimulated much interesting research. These metastable ferromagnetic materials possess very small magnetocrystalline anisotropy...
A series of linear profiles of the elements of the enamel in human molar teeth were made with the use of an electron microprobe and a Raman microscope. It is postulated that the enamel can be treated as the superposition of variable “overbuilt&...
An equiatomic TiZrHfMoNb high-entropy alloy (HEA) was developed as a solar thermal energy storage material due to its outstanding performance of hydrogen absorption. The TiZrHfMoNb alloy transforms from a body-centered cubic (BCC) structure to a face...
Polymorphic transformation is important in chemical industries, in particular, in those involving explosive molecular crystals. However, due to simulating challenges in the rare event method and collective variables, understanding the transformation...
The non-isothermal transformation rate curves of metallic glasses are analyzed with the Master Curve method grounded in the Kolmogorov-Johnson-Mehl-Avrami theory. The method is applied to the study of two different metallic glasses determining the ac...
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) is a widely used high-energy explosive for the application of energetic materials. However, the phase transformation from ε-CL-20 to γ-CL-20 restrains its further applic...
The aim of this study is to comprehensively examine the structural composition and properties of the AgAlS2 crystal during its high-pressure phase. This analysis delves into the second coordination environment of the crystal structure and elucidates...
Two polymorphic forms of a conformationally flexible molecule, 5-[(Diphenylphosphoryl)methyl]-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, were obtained by crystallization and characterized by X-ray diffraction analysis and differential...
Solid-state phase transformations like crystallization of amorphous alloys can be described by an analytical model incorporating a nucleation index a. However, this model cannot be used to examine isochronal transformations with abrupt changing of en...
This work simulates the morphological evolution process of the solidification interface of silicon crystal. Based on the phase field model of single dendrite growth of pure material in a single-phase system, the control equation of the phase field is...
The crystal structure of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaiso-wurtzitane (CL-20) p-xylene solvate, and the solvent effects on the crystal faces of CL-20 were studied through a combined experimental and theoretical method. The properties w...
Flexible crystal(水晶) structures, which exhibit(展览) single-crystal(水晶)-to-single-crystal(水晶) (SCSC) transformations(转型), are attracting attention(注意) in many applied aspects: magnetic(磁) switches, catalysis, ferroelectrics and sorption. Acid treatment...
This work aims at unraveling the effects of co-crystallization on the optical properties of an N-salicylideneaniline-derived molecular switch transforming between an enol and a keto form. This is achieved by way of a two-step multi-scale method where...
This paper presents tests of metallic glass based on Mg72Zn24Ca4 alloy. Metallic glass was made using induction melting and further injection on a rotating copper wheel. A differential scanning calorimeter (DSC) was used to investigate the phase tran...
The molecular dynamics (MD) method was used to simulate and calculate the segregation energy and cohesive energy of Cu atoms at the Σ3{111}(110) and Σ3{112}(110) grain boundaries, and the tensile properties of the BCC-Fe crystal, with the...
External electric fields are an effective tool to induce phase transformations. The crystallization of ionic crystals from solution is a common phase transformation. However, understanding of mechanisms is poor at the molecular level. In this work, w...
The two-step ageing of Fe-28Ni-17Co-11.5Al-2.5Nb (at.%) single crystals under and without stress, leads to the precipitation of the γ′- and β-phase particles. Research has shown that γ–α′ thermoelastic martensitic transformation (MT), with shape memo...
Fe-based metallic glass has wide industrial application due to its unique mechanical behavior and magnetic properties. In the present work, the non-isothermal crystallization kinetics in Fe68Nb6B23Mo3 glassy alloys were investigated by differential s...
Two ethanol-solvated adipate and succinate salts of carvedilol (CVD), a Biopharmaceutics Classification System class 2 drug, were synthesized by crystallizing ethanol with adipic acid (ADP) and succinic acid (SUA). Proton transfer from ADP and SUA to...
Surface longitudinal cracks are a serious problem and particularly prevalent in the casting of peritectic steel (carbon content between 0.10%C and 0.18%C, non-alloyed). It is usually alleviated by controlling the horizontal heat transfer from the ste...
The particle size-dependent processes of structural relaxation and crystal growth in amorphous nifedipine were studied by means of non-isothermal differential scanning calorimetry (DSC) and Raman microscopy. The enthalpy relaxation was described in t...
An external electric field is an effective tool to induce the polymorphic transformation of molecular crystals, which is important practically in the chemical, material, and energy storage industries. However, the understanding of this mechanism is p...
This study aimed to solve two problems of polyethylene terephthalate (PET) films, namely, their slow crystallization rate and insufficient thermal stability, by using polyethylene naphthalate (PEN) as a modifier to prepare PET-PEN blends with varying...
We present the design of an ultrafast optical parametric chirped pulse amplifier (OPCPA) operating at 3 µm yielding few-cycle pulses and multi-mJ output energy. This design demonstrates that with a configuration of a single crystal or combination of...
In general, during long-term museum conservation, ancient bronzes will generate new corrosion products also called the “secondary corrosion” on the surface of the unearthed “primary corrosion” products due to various environme...
Three-phase crystallization (TPC) was introduced in this study to purify L-menthol from menthol enantiomer mixtures in consideration of the formation of solid solutions. TPC is a new separation technology, which combines melt crystallization and vapo...
Glazes of (70 − x) ZnO-30 B2O3-x Bi2O3 with different Bi2O3 contents were prepared by the conventional melt quench technique. Differential scanning calorimetry (DSC) curves were obtained to determine the glass transition temperature (Tg) and cr...
Non-isothermal differential scanning calorimetry (DSC) was used to study the influences of particle size (daver) and heating rate (q+) on the structural relaxation, crystal growth and decomposition kinetics of amorphous indomethacin. The structural r...
The recently discovered Cu46Zr33.5Hf13.5Al7 (at.%) bulk metallic glass (BMG) presents the highest glass-forming ability (GFA) among all known copper-based alloys, with a record-breaking critical casting thickness (or diameter) of 28.5 mm. At present,...
Single crystal of furazolidone (FZL) has been successfully obtained, and its crystal structure has been determined. Common and distinctive features of furazolidone and nitrofurantoin (NFT) crystal packing have been discussed. Combined use of QTAIMC a...
Water molecules were easy to combine with organic molecules and embed into the lattice of solid molecules to form a hydrate. Compared with anhydrous compounds, a hydrate has completely different physical and chemical properties. In this paper, terahe...
The organic adduct compounds of 2-nitrobenzoic acid crystals were grown as optically transparent crystals using the conventional slow evaporation solution technique. The crystals were powdered and irradiated with cold plasma. Cell parameter analysis...
Martensitic transformations, viewed as continuous mappings between triply periodic minimal surfaces (TPMSs), as suggested by Hyde and Andersson (Z. Kristallogr. 1986, 174, 225–236), are extended to include paths between the initial and final ph...
Thermochemical energy storage (TCES) utilizes chemical reactions to store thermal energy, offering a promising solution for efficient energy management. However, a significant challenge in application of TCES materials, particularly with crystal-to-c...
Background/Objectives: Dihydroquercetin, known for its broad biological activities, is a key component in dietary supplements and functional foods. This study aims to identify its novel pure solid forms, advancing understanding of its physicochemical...
To better understand and control the crystallization of different polymorphs, a comprehensive crystal structure analysis was conducted by using fluralaner as a model compound, and the thermodynamic stability, phase transformation, and selective nucle...
Application of ultrasound during crystallization can efficiently inhibit agglomeration. However, the mechanism is unclear and sonication is usually enabled throughout the entire process, which increases the energy demand. Additionally, improper opera...
This study systematically reveals the fundamental mechanisms controlling redox-induced phase transformations occurring in basalt melting processes via integrated high-temperature redox experiments combined with thermodynamic simulations. Our findings...
d-mannitol is a common six-carbon sugar alcohol, which is widely used in food, chemical, pharmaceutical, and other industries. Polymorphism is defined as the ability of materials to crystallize into different crystal structures. It has been reported...
Crystal morphology is controlled by several physicochemical parameters such as the temperature, pressure, cooling rate, nucleation, diffusion, volatile composition, and viscosity. The development of different crystal morphologies is observed as a fun...
The present study aimed to investigate the influence of the gradual substitution of Fe2O3 by Al2O3 on the thermal properties of polyphosphate glasses. The conducted considerations based on differential scanning calorimetry (DSC) and heating microscop...
Ce-doped nano-α-Fe2O3 was successfully synthesized via the hydrothermal method. The properties of the prepared particles were studied by X-ray diffraction (XRD), scanning electron microscope (SEM), transmission electron microscopy (TEM), Fourie...
Nanocrystalline powder of the CoCrFeNiAl high-entropy alloy was produced by high-energy ball milling (HEBM) and consolidated by spark plasma sintering (SPS). Microstructure and crystal structure transformations occurring in the course of HEBM and SPS...
Recently, ionic liquids (ILs) and biodegradable polymers have become crucial functional materials in green sustainable science and technology. In this study, we investigated the influence of a novel IL, 1-ethyl-3-propylimidazolium bis(trifluoromethan...
of 12