Related papers: Polymorphic phase transitions in bulk triglyceride…
The relaxation dynamics and thermodynamic properties of supercooled and glassy gambogic acid are investigated using both theory and experiment. We measure the temperature dependence of the relaxation times in three polymorphs (alpha-,…
The charge transfer compound (BEDT-TTF)$_2$Ag(CF$_3$)$_4$(TCE) crystallizes in three polymorphs with different alternating layers: While a phase with a $\kappa$ packing motif has a low superconducting transition temperature of $T_c=2.6$ K,…
The study of the structural behaviour of pure and multi-component lipids at various temperatures and the interaction of these multi-component lipids with pharmaceutically important drugs carry huge importance. Here, we investigated the…
Gallium oxide (Ga2O3) can be crystallized in several polymorphs exhibiting different physical properties. In this work, polymorphic structures consisting of the cubic defective spinel (gamma) film on the top of the monoclinic (beta)…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
We propose a model describing the phase behavior of two-component membranes consisting of binary mixtures of electrically charged and neutral lipids. We take into account the structural phase transition (main-transition) of the hydrocarbon…
We apply a set of different techniques to analyze the physical properties and phase transitions of monoglycerides (MG) in oil. In contrast to many studies of MG in water or aqueous systems, we find a significant difference in the phase…
Polymorphism in materials often leads to significantly different physical properties - the rutile and anatase polymorphs of TiO2 are a prime example. Polytypism is a special type of polymorphism, occurring in layered materials when the…
The layered transition metal dichalcogenide, TaSe2, exhibits rich electronic phenomena across its polymorphs, 1T, 2H, and 3R, largely driven by differences in atomic coordination and c-axis stacking. In the 1T phase, octahedral coordination…
High-entropy alloys (HEAs) are at the focus of current research for their diverse properties, including superconductivity and structural polymorphism. However, the polymorphic transition has been observed only in nonsuperconducting HEAs and…
Polymorphic phases and collective phenomena - such as charge density waves (CDWs) - in transition metal dichalcogenides (TMDs) dictate the physical and electronic properties of the material. Most TMDs naturally occur in a single given…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
Hybrid composites, mixtures of organic and inorganic materials frequently achieve their final properties after thermal treatment involving partial or complete decomposition and chemical reactions. Three examples are presented to demonstrate…
Due to nonuniform aggregation in liquid state, from the thermodynamic point of view any glass-forming liquid in the vicinity of the liquid-to-solid phase transition temperature, irrespective of its actual chemical composition, shall be…
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and…
We present a joint theoretical and experimental study to investigate polymorphism in $\alpha$-sexithiophene (6T) crystals. By means of density-functional theory calculations, we clarify that the low-temperature phase is favorable over the…
Nitrogen represents an archetypal example of material exhibiting a pressure driven transformation from molecular to polymeric state. Detailed investigations of such transformations are challenging because of a large kinetic barrier between…
We present the results of analytic calculations and numerical simulations of the behaviour of a new class of chain molecules which we call thick polymers. The concept of the thickness of such a polymer, viewed as a tube, is encapsulated by…
We study the properties of a trapped interacting three component Fermi gas. We assume that one of the components can have a different mass from the other two. We calculate the different phases of the three component mixture and find a rich…
The thermodynamic aspects of the polymorphic phase transition from {\alpha}-indomethacin to {\gamma}-indomethacin are the fundamental key to find the most bioavailable phase of indomethacin. In the present work, varying the temperature and…