Article
Physics, Mathematical
Michele Caraglio, Lukas Schrack, Gerhard Jung, Thomas Franosch
Summary: In this study, the numerical schemes for evaluating the MCT functional within the glass transition theory were reconsidered. Nonuniform discretizations of wave number were proposed to decrease the number of grid points without losing accuracy. The modified integration scheme on the new grids showed significant performance improvements when solving the MCT equations for mono-disperse hard disks and hard spheres.
COMMUNICATIONS IN COMPUTATIONAL PHYSICS
(2021)
Article
Physics, Condensed Matter
C. Ruscher, S. Ciarella, C. Luo, L. M. C. Janssen, J. Farago, J. Baschnagel
Summary: The study investigates the structural relaxation of a binary Voronoi mixture using molecular dynamics simulations and mode-coupling theory, finding no significant qualitative differences compared to similar analyses on simple liquids with pairwise interactions. The analysis suggests that it is possible to predict microscopic dynamic properties of the system based on static structural correlations, even though many-body interactions are involved.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Multidisciplinary Sciences
Hari Padmanabhan, Maxwell Poore, Peter K. Kim, Nathan Z. Koocher, Vladimir A. Stoica, Danilo Puggioni, Huaiyu (Hugo) Wang, Xiaozhe Shen, Alexander H. Reid, Mingqiang Gu, Maxwell Wetherington, Seng Huat Lee, Richard D. Schaller, Zhiqiang Mao, Aaron M. Lindenberg, Xijie Wang, James M. Rondinelli, Richard D. Averitt, Venkatraman Gopalan
Summary: This study provides evidence for interlayer magnetophononic coupling in layered magnetic topological insulator MnBi2Te4. The anomalies in phonon scattering intensities across magnetic field-driven phase transitions are observed using magneto-Raman spectroscopy, which is attributed to phonons modulating the interlayer exchange coupling. The signatures of magnetophononic coupling are also observed in the time domain through ultrafast excitation and detection of coherent phonons.
NATURE COMMUNICATIONS
(2022)
Article
Materials Science, Ceramics
Yushu Hu, Zegao Liu, Kai Yang, N. M. Anoop Krishnan, Morten M. Smedskjaer, Gaurav Sant, Mathieu Bauchy
Summary: Topological constraint theory is extensively used to describe how the composition and structure of glasses and glass-forming melts control their properties. A generic method based on molecular dynamics simulations has been proposed to predict the onset temperature below which constraints become active, and the difference in onset temperatures largely governs the fictive temperature of glasses.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Chemistry, Physical
Joel Diaz Maier, Joachim Wagner
Summary: The viscoelastic properties of pNIPAM hydrogels cross-linked with glutaraldehyde are investigated, showing strong dependence on the ratio of monomer and glutaraldehyde as well as temperature sensitivity. The experimentally obtained viscosities and linear viscoelastic moduli are analyzed using a schematic mode-coupling ansatz employing a rescaled F-12-model.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Biochemistry & Molecular Biology
Giuseppe Porpora, Francesco Rusciano, Raffaele Pastore, Francesco Greco
Summary: Glass transition is an intriguing open issue in molecular liquids, and recent research has found that the relationship between macroscopic timescales and cage-jump quantities changes on approaching the glass transition.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Physics, Multidisciplinary
Yuriy Chushkin, Alessandro Gulotta, Felix Roosen-Runge, Antara Pal, Anna Stradner, Peter Schurtenberger
Summary: Studying the diffusion of proteins in cells is essential for understanding biological mechanisms. X-ray photon correlation spectroscopy (XPCS) is currently the only method to study long-time collective diffusion on the scale of proteins, but its application in biological systems has been limited due to radiation damage. In this study, a new approach using XPCS to measure cage relaxation in crowded α-crystallin solutions was applied, allowing for correction of radiation effects, obtaining missing information on long-time diffusion, and supporting the fundamental analogy between protein and colloid dynamical arrest.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Multidisciplinary
Meng-Xue Guan, Xin-Bao Liu, Da-Qiang Chen, Xuan-Yi Li, Ying-Peng Qi, Qing Yang, Pei-Wei You, Sheng Meng
Summary: The temporal characteristics of laser-induced phase transition from 2H to 1T' in MoTe2 monolayer have been studied. The process is found to be driven by fundamental electron-phonon interactions, with unexpected phonon excitation and coupling pathway closely related to the relaxation of photoexcited electrons. This research provides profound insights for nonequilibrium phase engineering strategies.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Multidisciplinary
I. Gershenzon, B. Lacroix-A-Chez-Toine, O. Raz, E. Subag, O. Zeitouni
Summary: We investigate the effect of introducing a weak nonlinear on-site potential on the average number of critical points N over bar in a many-body system with disordered two-body interactions. We find that this dramatically increases N over bar exponentially with system size and provides a comprehensive understanding of the organization of critical points. Our findings extend solvable spin-glass models to more realistic models and have implications for glassy systems, nonlinear oscillator networks, and many-body interacting systems.
PHYSICAL REVIEW LETTERS
(2023)
Article
Multidisciplinary Sciences
Levke Ortlieb, Trond S. Ingebrigtsen, James E. Hallett, Francesco Turci, C. Patrick Royall
Summary: The relaxation of supercooled liquids near the glass transition is controlled by activated processes, which become dominant below the dynamical crossover predicted by Mode Coupling theory (MCT). Dynamic facilitation theory (DF) and the thermodynamic scenario are two main frameworks explaining this behavior. Only particle-resolved data can reveal the microscopic mechanism of relaxation in liquids supercooled below the MCT crossover. Using advanced GPU simulations and nano-particle resolved colloidal experiments, the elementary units of relaxation in deeply supercooled liquids are identified to be excitations of DF and cooperatively rearranging regions (CRRs).
NATURE COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Dmitry Shcherbakov, Petr Stepanov, Shahriar Memaran, Yaxian Wang, Yan Xin, Jiawei Yang, Kaya Wei, Ryan Baumbach, Wenkai Zheng, Kenji Watanabe, Takashi Taniguchi, Marc Bockrath, Dmitry Smirnov, Theo Siegrist, Wolfgang Windl, Luis Balicas, Chun Ning Lau
Summary: Spin-orbit coupling (SOC) is a relativistic effect that can eliminate spin degeneracy and lead to various magnetic, spintronic, and topological phenomena. In atomically thin InSe, SOC and intrinsic spin splitting can be widely adjusted and even enhanced in some devices.
Article
Physics, Fluids & Plasmas
Vincent E. Debets, Chengjie Luo, Simone Ciarella, Liesbeth M. C. Janssen
Summary: Generalized mode-coupling theory (GMCT) is a promising first-principles theory for studying the dynamics of glass-forming materials, improving predictions by including the exact dynamics of higher-order correlation functions. The study provides a detailed derivation of GMCT for colloidal mixtures obeying a many-body Smoluchowski equation, demonstrating the similarity between Brownian and Newtonian MCT. The theory has been validated through solving generalized mode-coupling equations for a binary Kob-Andersen Lennard-Jones mixture undergoing Brownian dynamics, confirming its improved predictive power.
Article
Chemistry, Physical
Austin R. Dulaney, Stewart A. Mallory, John F. Brady
Summary: This study demonstrates that the mechanically defined isothermal compressibility behaves as a thermodynamic response function for suspensions of active Brownian particles. The equivalence between mechanical compressibility and static structure factor, as indicated by the active form of the thermodynamic compressibility equation, holds true even when activity is large. The importance of phase interface in defining an active chemical potential is highlighted, with previous definitions accurate above the critical point but breaking down in the coexistence region.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Mona Darvazi, Mohammad Ghorbani, Shahin Ramazi, Abdollah Allahverdi, Parviz Abdolmaleki
Summary: The eye is a vital organ composed of transparent vascular tissue, and the alpha B-crystallin protein in the lens plays a crucial role in lens diseases such as cataracts. However, the molecular mechanism of the R120G mutation in alpha B-crystallin is not well understood. In this study, molecular dynamics simulations were used to demonstrate how the R120G mutation leads to the aggregation of alpha B-crystallin and scattering of light in the lens. The mutation alters the structural properties of the protein and disrupts important interactions, potentially leading to faulty interactions with other proteins and the development of lens diseases.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Multidisciplinary Sciences
Jie Shi, Ya-Xi Zhu, Rui-Yan Huang, Shao-Mei Bai, Yu-Xing Zheng, Jian Zheng, Zhao-Xia Xia, Yun-Long Wang
Summary: Cataract is the leading cause of blindness worldwide, caused by crystallin protein aggregation within the protected lens environment. It has been proposed that cataract is a protein condensation disease and phase separation might be involved. However, the mechanism of protein aggregation and the specific crystallin protein initiating the aggregation remain unclear.
SCIENTIFIC REPORTS
(2023)
Article
Biochemistry & Molecular Biology
Bruno C. Borro, Marie S. Toussaint, Saskia Bucciarelli, Martin Malmsten
Summary: The study found that the charge contrast between polymyxin B and alginate during microgel formation affects particle size and network dimensions. However, these effects were relatively minor, indicating that wide charge contrasts allow efficient complexation and particle formation.
BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS
(2021)
Article
Physics, Condensed Matter
Felix Roosen-Runge, Peter Schurtenberger, Anna Stradner
Summary: Modeling diffusion of nonspherical particles is important for understanding crowding effects in biology, food technology, and formulation science. However, the commonly used effective sphere model fails to accurately represent the self-diffusion of ellipsoids and rod-like assemblies of spherical beads, leading to significant overestimation of diffusion slowing down at low volume fractions. A protocol based on simulations with hydrodynamic interactions is suggested to predict short-time self-diffusion of rod-like systems, overcoming the limitations of the effective sphere models.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Materials Science, Multidisciplinary
Antara Pal, Md Arif Kamal, Thomas Zinn, Jan K. G. Dhont, Peter Schurtenberger
Summary: The study investigates the influence of external magnetic fields on the anisotropic collective dynamics of core/shell colloidal cubes with hematite cores and silica shells. Results show that these micrometer-sized particles self-assemble into chains and sediment to form higher-order structures, with dynamics following compressed exponential behavior in different directions with respect to the external field, indicating hyperdiffusive behavior. The anomalous dynamics are believed to be caused by the inhomogeneous distribution of stress points resulting from external field-induced alignment of chains.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Antara Pal, Carlo Andrea De Filippo, Thiago Ito, Md Arif Kamal, Andrei Petukhov, Cristiano De Michele, Peter Schurtenberger
Summary: Our study investigates the influence of an external magnetic field on the self-assembly of hematite-silica core-shell prolate colloids, revealing a counterintuitive phenomenon where prolate colloids self-assemble into oblate liquid crystalline phases. We found that the formation of this unusual sequence of field-induced structures is dictated not only by the aspect ratio, but also by subtle deviations from the ideal ellipsoidal shape. This study demonstrates the importance of particle shape in the field-directed self-assembly of colloidal structures.
Article
Chemistry, Physical
Saheli Mitra, Susana Marin-Aguilar, Srikanth Sastry, Frank Smallenburg, Giuseppe Foffi
Summary: This study investigates the correlation between local structure and propensity for structural rearrangement in glass forming liquids and glasses. The results show that in a cyclic shear deformation, particles with higher S-2 and lower n(tet) are more likely to undergo rearrangement, regardless of the average energies of the configurations and strain amplitude. Distinctive local ordering is observed outside the shear band region, with the formation of icosahedral clusters.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Himangsu Bhaumik, Giuseppe Foffi, Srikanth Sastry
Summary: We numerically study the yielding transition of a two-dimensional model glass under athermal quasi-static cyclic shear deformation and investigate the effect of the degree of annealing on the yielding behavior. We find two distinct annealing regimes separated by a threshold energy. Poorly annealed glasses evolve towards the threshold energy as the strain amplitude increases, while well annealed glasses with initial energies below the threshold energy exhibit stable behavior until yielding. The discontinuities in energy and stress at yielding increase with the degree of annealing, consistent with recent findings in three dimensions.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Himangsu Bhaumik, Giuseppe Foffi, Srikanth Sastry
Summary: In this study, we computationally investigate plastic rearrangements and structural change in the prototypical strong glass, silica. We find that during the yielding transition in silica, anomalous structural change and densification occur, accompanied by a suppression of tetrahedral order.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Justas Svirelis, John Andersson, Anna Stradner, Andreas Dahlin
Summary: This study presents a physical model to determine the contribution of bulk response from molecules in solution and verifies its accuracy. By properly subtracting the bulk response, an interaction between poly(ethylene glycol) brushes and the protein lysozyme is revealed, and the inaccuracy of the bulk response correction method implemented in commercial instruments is shown. Furthermore, the bulk response correction also reveals the dynamics of self-interactions between lysozyme molecules on surfaces.
Article
Physics, Multidisciplinary
Yuriy Chushkin, Alessandro Gulotta, Felix Roosen-Runge, Antara Pal, Anna Stradner, Peter Schurtenberger
Summary: Studying the diffusion of proteins in cells is essential for understanding biological mechanisms. X-ray photon correlation spectroscopy (XPCS) is currently the only method to study long-time collective diffusion on the scale of proteins, but its application in biological systems has been limited due to radiation damage. In this study, a new approach using XPCS to measure cage relaxation in crowded α-crystallin solutions was applied, allowing for correction of radiation effects, obtaining missing information on long-time diffusion, and supporting the fundamental analogy between protein and colloid dynamical arrest.
PHYSICAL REVIEW LETTERS
(2022)
Article
Medicine, Research & Experimental
Nicholas Skar-Gislinge, Fabrizio Camerin, Anna Stradner, Emanuela Zaccarelli, Peter Schurtenberger
Summary: Monoclonal antibody solutions have the potential to become an important therapeutic tool in the future. However, formulating stable solutions suitable for patient self-administration presents challenges due to viscosity increase at high concentrations. Through the characterization of clusters, we establish a link between microscopic molecular details and the properties of antibody solutions. Our findings provide insights into the self-assembly of monoclonal antibodies, which can guide the formulation of stable and effective solutions.
MOLECULAR PHARMACEUTICS
(2023)
Article
Chemistry, Physical
Etienne Fayen, Marianne Imperor-Clerc, Laura Filion, Giuseppe Foffi, Frank Smallenburg
Summary: Hard spheres are a fundamental model system in soft matter physics and have been crucial in understanding classical condensed matter. Simulations show that a simple model system of two sizes of hard spheres can self-assemble into two distinct random-tiling quasicrystal phases. The formation of these quasicrystals demonstrates that entropy and geometrically compatible, densely packed tiles are sufficient for the self-assembly of colloidal quasicrystals.
Article
Chemistry, Physical
Maxime J. Bergman, Sofi Nojd, Priti S. Mohanty, Niels Boon, Jasper N. Immink, J. J. Erik Maris, Joakim Stenhammar, Peter Schurtenberger
Summary: This study investigated the influence of microgel particle structure on phase behavior and validated the proposed interaction potential by synthesizing and characterizing four sets of ionic microgels with varying crosslinker density. The results demonstrated that the microgel architecture plays a key role in phase behavior, with dangling ends driving phase transitions and interactions at low concentrations. Comparison to theory highlighted the need for a refined theoretical model that considers these close-contact interactions.
Article
Chemistry, Physical
Jasper N. Immink, J. J. Erik Maris, Ronja F. Capellmann, Stefan U. Egelhaaf, Peter Schurtenberger, Joakim Stenhammar
Summary: Microscopy and particle-based simulations are powerful techniques for studying aggregated particulate matter, such as colloidal gels. This paper introduces ArGSLab, a MATLAB software package for quantifying mesoscopic network structures in colloidal samples, allowing for quantitative comparison between simulations and experiments while also enabling accurate analysis of microscopy data.