Article
Chemistry, Physical
Hideo Doi, Kazuaki Z. Takahashi, Takeshi Aoyagi
Summary: This study investigates the classification ability of local order parameters (LOPs) in solid and liquid structures of water using supervised machine learning, and finds optimal sets of LOPs for the different phase transition points.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Multidisciplinary Sciences
Zhuomin Zhang, Xuemu Li, Zehua Peng, Xiaodong Yan, Shiyuan Liu, Ying Hong, Yao Shan, Xiaote Xu, Lihan Jin, Bingren Liu, Xinyu Zhang, Yu Chai, Shujun Zhang, Alex K. -Y. Jen, Zhengbao Yang
Summary: Piezoelectric biomaterials have gained attention for their potential applications in biological systems. However, their weak effect and challenges in domain alignment limit their practical use. Here, a new strategy using nanoconfinement and in-situ poling is presented, resulting in large-scale, high performance β-glycine nanocrystalline films with enhanced piezoelectric properties. The findings offer a general approach for constructing high-performance piezoelectric bio-organic materials for biomedical devices.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Marcellus Gedes Fernandes de Moraes, Amaro Gomes Barreto Jr, Argimiro Resende Secchi, Mauricio B. de Souza Jr, Paulo Laranjeira da Cunha Lage, Allan S. Myerson
Summary: This study systematically investigated the polymorphism of Praziquantel (PZQ) through cooling crystallization experiments. A novel dimethylacetamide (DMA) solvate and a new form were discovered. The results reveal that solvent selection and variation in supersaturation generation can lead to forms that are not obtained by more complicated techniques and potentially find new forms.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Thermodynamics
Dennis Simbarashe Moyo, Elizabet Margaretha van der Merwe, Melanie Rademeyer, Frederick Pieter Malan, Maria T. Atanasova, Antonio Benjamim Mapossa, Walter Wilhelm Focke
Summary: This manuscript investigates the polymorphic behavior of fipronil by comparing the thermochemical and structural properties of different crystal forms. Two polymorphs were found in the neat fipronil, and the lower melting form was found to be metastable. Recrystallization from solvents produced five different forms, with three having similar structures and the other two being notably different. Despite the structural differences, all forms showed similar hydrogen bonding networks.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2023)
Article
Horticulture
Yanyan Li, Yao Lv, Min Lian, Futian Peng, Yuansong Xiao
Summary: High-dose glycine treatment significantly improved peach tree biomass and fruit quality, enhanced photosynthetic efficiency, increased CO2 fixation, and raised soluble sugar content in fruits.
SCIENTIA HORTICULTURAE
(2021)
Article
Chemistry, Multidisciplinary
Jupally Prashanth, Artem O. Surov, Ksenia V. Drozd, German L. Perlovich, Sridhar Balasubramanian
Summary: Nilutamide is used in the treatment of prostate cancer. It was found that cocrystallization of nilutamide with adenine and orotic acid monohydrate resulted in the formation of four novel solid forms. The crystal structures were determined by X-ray diffraction, revealing the presence of multiple symmetry-independent molecules in two of the forms. The [Nil + Adn] cocrystal showed higher solubility compared to pure Nil.
Article
Chemistry, Analytical
Li -Shang Liu, Jong-Min Kim, Woo-Sik Kim
Summary: A novel strategy utilizing quartz crystal microbalance (QCM) was developed for in situ discrimination of polymorphic nucleation and phase transformation of sulfamerazine (SMZ). Through surface modification with the self-assembled monolayer technique, QCM can selectively detect the formation of two polymorphs and monitor their phase transformation.
ANALYTICA CHIMICA ACTA
(2022)
Article
Chemistry, Multidisciplinary
Pietro Sacchi, Petros Neoptolemou, Roger J. Davey, Susan M. Reutzel-Edens, Aurora J. Cruz-Cabeza
Summary: The phenomenon of molecular crystal polymorphism is important for industries relying on crystallisation. Computational methods for evaluating thermodynamic properties of polymorphs are accurate, but the prediction of crystallisation kinetics impacting polymorphism has received less attention. This study measures the crystal growth kinetics of three polymorphs of tolfenamic acid in isopropanol solutions and compares their growth rates. The metastable forms TFA-II and TFA-IX grow faster than the stable TFA-I.
Article
Chemistry, Multidisciplinary
Chunhao Liu, Yongli Wang, Yihan Zhao, Xin Li, Na Wang, Xin Huang, Ting Wang, Hongxun Hao
Summary: The cooling crystallization behavior of flexible molecule chlorpropamide in four solvent systems was studied to understand the relationship between solution chemistry and polymorphic nucleation. The presence of dimers and solvated monomers in the solution was confirmed using online ATR-FTIR spectra. Molecular dynamics simulations and 2D nuclear overhauser effect spectroscopy revealed the molecular preassembled species in the solution. The self-association mode and conformational distribution of chlorpropamide in the solution were found to influence the nucleation process and polymorphic outcome.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Aina Semjonova, Agris Berzins
Summary: Concomitant crystallization of polymorphs is a significant issue for the pharmaceutical industry. The study investigated the use of crystallization additives to control crystallization and prevent the formation of multiple polymorphs simultaneously. The results demonstrated that certain additives can facilitate the formation of metastable forms and control the crystallization outcome of isonicotinamide (INA).
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Szymon Sobczak, Paulina Ratajczyk, Andrzej Katrusiak
Summary: The new polymorphs beta and gamma of bis-3-nitrophenyl disulphide crystallized above 0.3 GPa are less dense than the ambient-pressure polymorph alpha, due to high-entropy nucleation and kinetic crystallization. Pressure-compensated high entropy and temperature product promotes varied conformers and increased chemical potential, resulting in kinetic polymorphs in accordance with Ostwald's rule of stages, contrasting with mechanochemical techniques favoring high-density polymorphs.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Jie Liu, Sylvain Kabbadj, Guangfeng Liu, Lygia S. de Moraes, Gabin Gbabode, Guillaume Schweicher, Roland Resel, Yves Geerts
Summary: Polymorphism is a phenomenon in which a substance can crystallize in multiple crystal forms. Organic compounds are particularly prone to polymorphism due to the similarities in molecular conformation or packing arrangement. The reproducible obtaining of specific polymorphs remains a scientific challenge due to the sensitivity of polymorphism to experimental conditions. In this study, the directional crystallization under defined dissipative thermodynamic conditions was applied to control the selective growth of 5-Methyl-2-[(2-nitrophenyl) amino]-3-thiophenecarbonitrile (ROY) polymorphs. It was demonstrated that one of the thirteen polymorphs (OP) can be reliably obtained. The selectivity of this process is discussed in the context of nonequilibrium thermodynamics.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Pritam Ganguly, Dominik Bubak, Jakub Polak, Patrik Fagan, Martin Dracinsky, Nico F. A. van der Vegt, Jan Heyda, Joan-Emma Shea
Summary: This study investigated the solvation thermodynamics of proteins in two osmolyte solutions using various experimental and simulation techniques. It was found that existing force fields were unable to accurately capture the solvation properties of proteins and led to unphysical denaturation. By developing a new force field and introducing appropriate scaling, the experimental solution properties were successfully reproduced and the unphysical denaturation was prevented.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Agata Jeziorna, Piotr Paluch, Justyna Zajac, Rafal Dolot, Marta K. Dudek
Summary: Crystal structure prediction calculations were used to guide the crystallization of three elusive polymorphs of meloxicam. Through numerous failed experiments, possible crystallization pathways were identified using CSP calculations, leading to the successful crystallization of pure forms II, III, and V.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Aisling Lynch, Rodrigo Soto, Ake Rasmuson
Summary: The crystal growth of different polymorphs of Piracetam in ethanol and isopropanol was studied, with the metastable FII form exhibiting a faster growth rate than the stable FIII form. Temperature and solvent choice were found to strongly influence the growth kinetics of both polymorphs. This study provides insights into the crystal growth behavior and fundamental parameters of Piracetam under different experimental conditions.
CRYSTAL GROWTH & DESIGN
(2021)