Article
Physics, Multidisciplinary
Gerhard Jung, Giulio Biroli, Ludovic Berthier
Summary: We propose GlassMLP, a machine learning framework that utilizes physics-inspired structural input to predict long-time dynamics in deeply supercooled liquids. Our deep neural network shows superior performance compared to existing methods, requiring less training data and fitting parameters. GlassMLP accurately predicts four-point dynamic correlations and the geometry of dynamic heterogeneity. The transferability across system sizes enables efficient study of temperature-dependent spatial dynamic correlations, revealing significant changes in the geometry of rearranging regions.
PHYSICAL REVIEW LETTERS
(2023)
Article
Multidisciplinary Sciences
Matthew A. Harris, Thomas Kinsey, Durgesh Wagle, Gary A. Baker, Joshua Sangoro
Summary: A liquid-liquid transition (LLT) is a transformation from one liquid to another through a first-order transition, fundamental to understanding the liquid state. While LLT has been reported in some materials, experimental evidence for its existence in many molecular liquids remains controversial. Studying the local order and structural dynamics across an LLT provides unprecedented possibilities for understanding the nature of the liquid state.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Thermodynamics
Yukio Terashima, Taisuke Hirai
Summary: In contrast to the numerous application studies on ionic liquids (ILs), there is a scarcity of systematic investigations on their glass transition thermodynamics and kinetics. This study aims to map and classify typical ILs based on their glass transition temperature (T-g), heat capacity change (Delta C-p) at T-g, and fragility index (m) as a function of molar mass (M). By determining the representative thermodynamic parameters and calculating the kinetic parameters, the authors evaluated the glass-forming tendency and predicted the glass transition and fragility of ILs.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Biochemistry & Molecular Biology
Wanyi Xie, Shixuan He, Shaoxi Fang, Bohua Yin, Rong Tian, Yunjiao Wang, Deqiang Wang
Summary: This paper proposes the use of glass nanopore technology to detect a single molecule of starch dissolved in ionic liquid [1-butyl-3-methylimidazolium chloride (BmimCl)]. The influence of BmimCl on nanopore detection is discussed, showing that strong polar ionic liquids can disrupt charge distribution and increase detection noise. The motion behavior of starch near the nanopore entrance and the dominant ion of starch in the BmimCl dissolution process are analyzed using characteristic current signals. Additionally, the dissolution mechanism of amylose and amylopectin in BmimCl is briefly discussed using nuclear magnetic resonance and Fourier transform infrared spectroscopy.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Chemistry, Physical
Mengkai Feng, Zhonghuai Hou
Summary: We propose a theory to investigate the inertial effect on the glassy dynamics of underdamped active Brownian particle systems. By assuming a nonequilibrium steady-state, an effective Fokker-Planck equation for the probability distribution function (PDF) is obtained. Using this equation, the evolution equation of the intermediate scattering function is derived through the Zwanzig-Mori projection operator method and the mode-coupling theory (MCT). Theoretical analysis reveals that the inertia of the particle affects the memory function and the corresponding glass transition by influencing the structure factor and velocity correlation function. This theory provides theoretical support and guidance for subsequent simulation work.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Dmitriy M. Makarov, Yuliya A. Fadeeva, Liudmila E. Shmukler, Igor V. Tetko
Summary: In this study, quantitative structure-property relationship (QSPR) models were developed to predict the glass transition temperature, melting point, and decomposition temperatures of Ionic Liquids (IL). The use of a component validation protocol improved the accuracy of the models. Statistical analysis of functional groups and Molecular Matched Pairs were used to explain the models.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Instruments & Instrumentation
Jingyun Liu, Galina Gorbacheva, Haibao Lu, Jiazhi Wang, Yong-Qing Fu
Summary: Modeling the dynamic heterogeneity in amorphous shape memory polymers (SMPs) is a challenging task due to the complex statistical properties of strain energy distributions. In this study, the influences of temperature rates and strain rates on strain energy evolution in SMPs were investigated for the first time, taking into account the dynamic equilibria. A phase transition model incorporating Gaussian distribution statistics was proposed to study the glass transition heterogeneity and tailorable mechanics in amorphous SMPs. The analytical results were compared with experimental data, demonstrating good agreement.
SMART MATERIALS AND STRUCTURES
(2022)
Article
Chemistry, Physical
Rolf Zeissler, Florian Pabst, Till Boehmer, Thomas Blochowicz
Summary: The shape of the structural relaxation peak in the susceptibility spectra of liquids provides important information about molecular mobilities and dynamic heterogeneity. Recent studies show a generic shape of this peak near the glass transition temperature, reducing the information contained in the peak shape. At higher temperatures, the peak shape varies strongly between different liquids. In this study, we investigate the influence of intramolecular dynamics on the peak shape at these temperatures using depolarized light scattering and dielectric spectroscopy.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Chonwarin Thanaphatkosol, Nattapol Ma, Kotoha Kageyama, Teerat Watcharatpong, Thanakorn Tiyawarakul, Kanokwan Kongpatpanich, Satoshi Horike
Summary: Reversible solid-to-liquid phase transition allows for the formation of homogeneous mixed-glasses in coordination polymer glasses from two distinct parent compounds. The resulting mixed glasses exhibit composition-dependent glass transition temperatures and unique viscoelastic behavior. Non-linear mixed glass former effect and controllable anhydrous H+ conductivities are also demonstrated.
CHEMICAL COMMUNICATIONS
(2022)
Article
Physics, Fluids & Plasmas
He Huang, Alexei Ivlev, Volodymyr Nosenko, Wei Yang, Cheng-Ran Du
Summary: The propagation of a dissipative soliton was studied experimentally in a two-dimensional binary complex plasma. The crystallization was suppressed in the particle suspension where two types of particles were mixed. Individual particle motions were recorded using video microscopy, and the macroscopic properties of the solitons were measured in the amorphous binary mixture and plasma crystal. Comparisons showed distinct differences in velocity structures and distributions between solitons in the amorphous and crystalline regions. Local structure rearrangement was also observed in and behind the soliton, contrasting with the plasma crystal. Langevin dynamics simulations matched the experimental observations.
Article
Chemistry, Physical
Felix Mercier, Gaetan Delhaye, Victor Teboul
Summary: Confinement of supercooled liquids in nano-pores alters their dynamics; activation of molecular motors generates different effects in the liquid; activation can eliminate the confinement-induced slowdown.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biochemistry & Molecular Biology
Andrzej Nowok, Wioleta Cieslik, Joanna Grelska, Karolina Jurkiewicz, Natalina Makieieva, Teobald Kupka, Jose Aleman, Robert Musiol, Sebastian Pawlus
Summary: The surprising stability of supercooled liquid phase in Schiff base compounds, even under high-pressure conditions, and the atypical self-organization into lasting centrosymmetric dimers through bifurcated hydrogen bonds have been revealed. General rules governing ambient- and high-pressure molecular dynamics and near-glass transition phenomena have been derived for the family of glycine imino esters. Particularly, a mathematical formula to predict and tune the glass transition temperature and its pressure coefficient has been derived.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Tong Ding, Jinyin Zha, Dawei Zhang, Jingshun Zhang, Huixia Yuan, Fei Xia, Guohua Gao
Summary: By utilizing CO2 as the reaction atmosphere and binary catalysts, efficient production of MEG at low H2O/EO ratios with high yields and selectivities was achieved. The altered reaction pathway involving cycloaddition of EO with CO2 followed by hydrolysis of EC to generate MEG and recover CO2 was found to be more kinetically favorable according to DFT calculations.
Article
Chemistry, Multidisciplinary
Piero Gasparotto, Martin Fitzner, Stephen James Cox, Gabriele Cesare Sosso, Angelos Michaelides
Summary: This research reveals the formation of persistent, spatially extended dynamical domains in the proximity of an interface, which is in contrast to the dynamical heterogeneity observed in bulk water. The dynamical response of water to an interface critically depends on the nature of the interface and the choice of interface definition, suggesting the potential of tuning the dynamical response of water through specific modifications of the interface structure or confining material.
Article
Physics, Multidisciplinary
Gan Ren
Summary: Ionic liquids exhibit fragile liquid behavior, and the temperature dependence of their dynamic properties follows the super-Arrhenius law. A dynamic crossover phenomenon was observed in the ([VIO2+][Tf2N-](2)) ionic liquid at temperatures of 240-800 K, and the diffusion coefficient can be fitted by three Arrhenius laws or a combination of VFT relation and Arrhenius law. The dynamic crossover in [VIO2+][Tf2N-](2) is attributed to the heterogeneous structure during cooling, as revealed by analysis of correlation, structure, and thermodynamics.
Article
Pharmacology & Pharmacy
Justyna Knapik-Kowalczuk, Miyase Gozde Gunduz, Krzysztof Chmiel, Karolina Jurkiewicz, Mateusz Kurek, Lidia Tajber, Renata Jachowicz, Marian Paluch
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2020)
Article
Pharmacology & Pharmacy
Witold Jamroz, Mateusz Kurek, Joanna Szafraniec-Szczesny, Anna Czech, Karolina Gawlak, Justyna Knapik-Kowalczuk, Bartosz Leszczynski, Andrzej Wrobel, Marian Paluch, Renata Jachowicz
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2020)
Article
Chemistry, Physical
Justyna Knapik-Kowalczuk, Karolina Jurkiewicz, Antoni Kocot, Marian Paluch
JOURNAL OF MOLECULAR LIQUIDS
(2020)
Article
Pharmacology & Pharmacy
Joanna Szafraniec-Szczesny, Agata Antosik-Rogoz, Justyna Knapik-Kowalczuk, Mateusz Kurek, Ewa Szefer, Karolina Gawlak, Krzysztof Chmiel, Sebastian Peralta, Krzysztof Niwinski, Krzysztof Pielichowski, Marian Paluch, Renata Jachowicz
Article
Pharmacology & Pharmacy
Justyna Knapik-Kowalczuk, Krzysztof Chmiel, Justyna Pacult, Klaudia Bialek, Lidia Tajber, Marian Paluch
Article
Medicine, Research & Experimental
Katarzyna Grzybowska, Andrzej Grzybowski, Justyna Knapik-Kowalczuk, Krzysztof Chmiel, Krzysztof Woyna-Orlewicz, Joanna Szafraniec-Szczesny, Agata Antosik-Rogoz, Renata Jachowicz, Katarzyna Kowalska-Szojda, Piotr Lodowski, Marian Paluch
MOLECULAR PHARMACEUTICS
(2020)
Article
Medicine, Research & Experimental
Krzysztof Chmiel, Justyna Knapik-Kowalczuk, Marian Paluch
MOLECULAR PHARMACEUTICS
(2020)
Article
Pharmacology & Pharmacy
Agata Antosik-Rogoz, Joanna Szafraniec-Szczesny, Karolina Gawlak, Justyna Knapik-Kowalczuk, Marian Paluch, Renata Jachowicz
PHARMACEUTICAL DEVELOPMENT AND TECHNOLOGY
(2020)
Article
Chemistry, Physical
Agata Antosik-Rogoz, Joanna Szafraniec-Szczesny, Krzysztof Chmiel, Justyna Knapik-Kowalczuk, Mateusz Kurek, Karolina Gawlak, Vittorio P. Danesi, Marian Paluch, Renata Jachowicz
Article
Biochemistry & Molecular Biology
Jolanta Pyteraf, Witold Jamroz, Mateusz Kurek, Joanna Szafraniec-Szczesny, Daniel Kramarczyk, Karolina Jurkiewicz, Justyna Knapik-Kowalczuk, Jacek Tarasiuk, Sebastian Wronski, Marian Paluch, Renata Jachowicz
Summary: This research explores the impact of disintegrants and drug loading on 3D printed tablets, and showcases the versatility of using a single drug-loaded filament to produce tablets with different doses and dissolution profiles.
Article
Engineering, Chemical
Agata Antosik-Rogoz, Joanna Szafraniec-Szczesny, Justyna Knapik-Kowalczuk, Mateusz Kurek, Karolina Gawlak, Marian Paluch, Renata Jachowicz
Summary: This study examines the stability of solid dispersions containing bicalutamide and polyvinylpyrrolidone under different storage conditions and packaging materials. The results show that the choice of packaging material is crucial for the stability of amorphous drugs. The study confirms the amorphization effect during the milling process and the improved dissolution characteristics.
Article
Biochemistry & Molecular Biology
Katarzyna Grzybowska, Marzena Rams-Baron, Kinga Lucak, Andrzej Grzybowski, Marian Paluch
Summary: This study thoroughly investigated the physical stability of the anti-inflammatory drug etoricoxib and explored methods to improve its resistance to recrystallization. Specific interactions were found to play a key role in enhancing the drug's stability.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Pharmacology & Pharmacy
Daniel Kramarczyk, Justyna Knapik-Kowalczuk, Mateusz Kurek, Witold Jamroz, Renata Jachowicz, Marian Paluch
Summary: In this study, the effectiveness of different polymers in creating posaconazole-based amorphous solid dispersions (ASDs) was examined. It was found that the use of an amorphous homopolymer-K30 was the most effective additive in improving the aqueous solubility and physical stability of the drug.
Article
Chemistry, Physical
Witold Jamroz, Jolanta Pyteraf, Mateusz Kurek, Justyna Knapik-Kowalczuk, Joanna Szafraniec-Szezcsny, Karolina Jurkiewicz, Bartosz Leszczynski, Andrzej Wrobel, Marian Paluch, Renata Jachowicz
Article
Chemistry, Multidisciplinary
Paulina Maksym, Magdalena Tarnacka, Dawid Heczko, Justyna Knapik-Kowalczuk, Anna Mielanczyk, Roksana Bernat, Grzegorz Garbacz, Kamil Kaminski, Marian Paluch
