Review
Chemistry, Multidisciplinary
Marcus Muller, Volker Abetz
Summary: This passage discusses the application of porous polymer and copolymer membranes for ultrafiltration and water purification, as well as the formation of isoporous membranes using block copolymers. Understanding the spatiotemporal structure evolution and the interplay of multiple nonequilibrium processes is essential for optimizing membrane performance and fabrication processes.
Article
Physics, Multidisciplinary
Yu-Rong Shu, Shao-Kai Jian, Shuai Yin
Summary: This study investigates the nonequilibrium imaginary-time dynamics of the deconfined quantum critical point (DQCP) in the two-dimensional J-Q3 model. It finds that the spinon confinement length increases proportionally to time, rather than the usual correlation length. Additionally, it discovers that the order parameters of the Neel and the valence-bond-solid orders can be controlled by different length scales, although they satisfy the same equilibrium scaling forms. A dual dynamic scaling theory is proposed. These findings not only contribute to a new understanding of nonequilibrium criticality in DQCP, but also provide a controllable method for studying dynamics in strongly correlated systems.
PHYSICAL REVIEW LETTERS
(2022)
Article
Multidisciplinary Sciences
Jan Kessler, Francesco Calcavecchia, Thomas D. Kuehne
Summary: Inspired by the universal approximation theorem and the widespread adoption of artificial neural network techniques, feed-forward neural networks are proposed as a general purpose trial wave function for quantum Monte Carlo simulations of continuous many-body systems. The accuracy of the trial wave functions was demonstrated by studying an exactly solvable model system of two trapped interacting particles and the hydrogen dimer. The whole many-body wave function can be represented by a neural network for simple model systems, while the antisymmetry condition of non-trivial fermionic systems is incorporated by means of a Slater determinant.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Polymer Science
Matthew J. Williams
Summary: This study investigates the density of states and structural characteristics of helical homopolymers. Through systematic comparisons of results under varying conditions, the study provides valuable insights into the general behavior and structural transformations of helical homopolymers. The findings are effectively showcased through a two-dimensional plot illustrating the relative distribution of different structural types.
Article
Thermodynamics
Guofu Chen, Baoyi Hu, Zhaoliang Wang, Dawei Tang
Summary: In this study, coupled electron and phonon Monte Carlo simulations were used to investigate the thermal transport mediated by hotspots in GaN transistors. The generation characteristics of hotspots and the distribution of phonon-selective excitation heat were analyzed, and the non-equilibrium effect of different phonon modes was studied. This work not only provides an effective solution for simulating thermal transport in GaN transistors but also enhances the understanding of hotspot energy transport.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Joel Markgren, Faiza Rasheed, Mikael S. Hedenqvist, Marie Skepo, Eva Johansson
Summary: The aim of this study was to understand the mechanisms behind clustering and cross-linking of gliadins, a type of wheat seed storage protein. The results showed that gliadins exist as monomers and clusters in solution, but form large polymers during drying. Simulation and prediction algorithms revealed different mechanisms for polymer formation and aggregation. These findings have important implications for customized processing using these proteins.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2022)
Article
Physics, Multidisciplinary
Cristian Micheletti, Philipp Hauke, Pietro Faccioli
Summary: The study develops a formalism based on interacting binary tensors to address the challenging problem of sampling equilibrium ensembles of dense polymer mixtures using quantum annealing machines. By solving suitable discrete energy-minimization problems, microstates' realizations of different lattice polymer ensembles are seamlessly generated. This systematic approach demonstrates the potential of harnessing quantum machines for sampling discrete models of filamentous soft-matter systems.
PHYSICAL REVIEW LETTERS
(2021)
Article
Mechanics
Sergey F. Gimelshein, Ingrid J. Wysong
Summary: A new method based on the direct simulation Monte Carlo method is proposed to model core flow in a converging-diverging nozzle, with validation through comparison with experimental data. The study shows that nitric oxide (NO) density is highly sensitive to exchange reactions and NO recombination rates under specific conditions, while being less affected by nonequilibrium. Additionally, vibration-dissociation coupling has a significant influence on mole fractions of NO and O-2 under different shock tunnel conditions.
Article
Physics, Fluids & Plasmas
Piotr Bialas, Piotr Korcyl, Tomasz Stebel
Summary: In this study, we investigate autocorrelations in neural Markov chain Monte Carlo (NMCMC) simulations, which is a variation of the traditional Metropolis algorithm using neural networks for independent proposals. Using the two-dimensional Ising model, we discuss different estimations of autocorrelation times in NMCMC and propose a loss function based on analytical results for the Metropolized independent sampler (MIS) to study its impact on autocorrelation times. Furthermore, we study the effects of implementing global discrete symmetries and partial heat-bath updates in the training process.
Article
Quantum Science & Technology
Carsten Blank, Daniel K. Park, Francesco Petruccione
Summary: Discrete stochastic processes (DSP) are widely used in modeling the dynamics of probabilistic systems, often analyzed using Monte-Carlo methods. A quantum algorithm for calculating the characteristic function of a DSP has been proposed, which grows linearly with the number of time steps and guarantees optimal variance without the need for importance sampling.
NPJ QUANTUM INFORMATION
(2021)
Article
Health Care Sciences & Services
Peter C. Austin
Summary: The study presents an iterative bisection procedure that can determine parameter values in data-generating processes to produce simulated samples with specified characteristics. The procedure is applied in four different scenarios, demonstrating its effectiveness in achieving desired outcomes. The results show that the bisection procedure rapidly converges and identifies parameter values that result in simulated data with the desired characteristics.
BMC MEDICAL RESEARCH METHODOLOGY
(2023)
Article
Engineering, Environmental
Andrea P. Ortiz-Espinoza, Arturo Jimenez-Gutierrez, Mahmoud M. El-Halwagi, Nikolaos K. Kazantzis, Vasiliki Kazantzi
Summary: The need for developing inherently safer process design options has been emphasized by the fatal consequences of industrial incidents. This study compared different safety metrics in evaluating the risk associated with a given process design, aiming to track design changes and improve process safety. The research highlighted the importance of understanding the performance and reliability of safety indices for continuous improvement and refinement.
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
(2021)
Article
Polymer Science
Marcus Mueller
Summary: This study investigates the structure and dynamics of loops and bridges in the lamellar phase of symmetric ABA triblock copolymers, revealing a linear correlation between bridge fraction and the average variance of the first Rouse mode. The system is proposed to be a mixture of noninteracting loops and bridges with a two-state Markov dynamics. Multichain simulations show an extremely long relaxation time, which can be accelerated using the heterogeneous multiscale method.
Article
Polymer Science
Juan J. Freire
Summary: The bond fluctuation model was used to study the mesophase separation transition of linear AB copolymers and symmetric miktoarms in a common good solvent. Different properties such as molecular size, asphericity and orientational correlation were investigated as a function of the segregation parameter. Results showed that f = 12 miktoarms had a different behavior compared to linear copolymers and f = 6 miktoarms.
Article
Materials Science, Multidisciplinary
Owen Bradley, George G. Batrouni, Richard T. Scalettar
Summary: The Holstein Hamiltonian describes fermions interacting with phonons on a lattice. It predicts the behavior of dressed quasiparticles and the formation of superconducting and charge density wave phases at different densities. Quantum Monte Carlo calculations have been used to determine critical temperatures for these phase transitions in various lattice geometries.
Article
Physics, Multidisciplinary
Manon C. Wigbers, Tzer Han Tan, Fridtjof Brauns, Jinghui Liu, S. Zachary Swartz, Erwin Frey, Nikta Fakhri
Summary: The article discusses a shape-adaptation mechanism that controls membrane protein dynamics robustly despite cell shape deformations. It explores how cell shape information is decoded to control the activity of the enzyme Rho, and proposes that this mechanism may constitute a general principle for cell shape sensing and control.
Article
Physics, Multidisciplinary
Fridtjof Brauns, Henrik Weyer, Jacob Halatek, Junghoon Yoon, Erwin Frey
Summary: The study explores how wavelength selection in reaction-diffusion systems is achieved through a combination of coarsening processes and counteracting processes. By deriving a general coarsening criterion, it is found that coarsening is typically uninterrupted in systems that conserve mass.
PHYSICAL REVIEW LETTERS
(2021)
Article
Physics, Multidisciplinary
Borislav Polovnikov, Patrick Wilke, Erwin Frey
Summary: This study reveals two different processes in the diffusive epidemic process, namely the subdiffusive propagation of infection clusters and the diffusive fluctuations in the healthy population. It sheds new light on the theoretical classification of the system.
PHYSICAL REVIEW LETTERS
(2022)
Article
Multidisciplinary Sciences
Florian M. Gartner, Isabella R. Graf, Erwin Frey
Summary: The time complexity of nonequilibrium self-assembly processes is characterized and different assembly scenarios are identified with distinct degrees of complexity. Optimal control strategies are determined. An efficient irreversible scheme for artificial self-assembly of nanostructures is proposed.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Multidisciplinary Sciences
Laeschki Wurthner, Fridtjof Brauns, Grzegorz Pawlik, Jacob Halatek, Jacob Kerssemakers, Cees Dekker, Erwin Frey
Summary: Self-organized pattern formation is crucial in biological processes. This study introduces a semi-phenomenological approach based on mass conservation, allowing the reconstruction of pattern information from large-scale dynamics. The approach is demonstrated using the Min system, which produces multiscale patterns in a spatially heterogeneous geometry.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Physical
Alfredo Sciortino, Lukas J. Neumann, Timo Krueger, Ivan Maryshev, Tetsuhiko F. Teshima, Bernhard Wolfrum, Erwin Frey, Andreas R. Bausch
Summary: This study demonstrates the use of passive nematic materials to control the pattern formation process of active fluids by introducing and controlling defects. It shows that defects in the passive material can guide the flow of active microtubules and lead to the formation of macroscopic polar patterns, opening up new possibilities for shaping active materials using passive defects.
Article
Physics, Multidisciplinary
Moritz Striebel, Fridtjof Brauns, Erwin Frey
Summary: This study investigates the formation mechanism of cytoskeletal networks and finds that resource-limited length regulation can drive filament clustering and result in collective filament orientation in the clusters.
PHYSICAL REVIEW LETTERS
(2022)
Article
Multidisciplinary Sciences
Alexander Ziepke, Ivan Maryshev, Igor S. Aranson, Erwin Frey
Summary: This study demonstrates the crucial role of communication through chemical signals in the formation of complex structures among interacting agents at multiple scales. These findings provide insights into the self-organization in biological systems and offer potential applications in chemically driven colloids or microrobots.
NATURE COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Sabrina Meindlhumer, Fridtjof Brauns, Jernej Rudi Finzgar, Jacob Kerssemakers, Cees Dekker, Erwin Frey
Summary: Meindlhumer et al. have conducted a combined theoretical and experimental study on how the propagation direction of Min protein patterns can be changed by a bulk flow of solution. They demonstrate that the direction of in vitro Min protein patterns can be controlled by hydrodynamic flow, with downstream propagation for low concentration ratios of MinE:MinD, upstream propagation for large ratios, and multistability in between. Their study reveals the potential of using flow to probe molecular features and constrain mathematical models for pattern formation systems.
NATURE COMMUNICATIONS
(2023)
Article
Physics, Multidisciplinary
Meifang Fu, Tom Burkart, Ivan Maryshev, Henri G. Franquelim, Adrian Merino-Salomon, Maria Reverte-Lopez, Erwin Frey, Petra Schwille
Summary: Through a mechanochemical feedback loop involving Min proteins of Escherichia coli, liposomes start to move, which may help to design motile artificial cells.
Article
Physics, Multidisciplinary
Leonardo Demarchi, Andriy Goychuk, Ivan Maryshev, Erwin Frey
Summary: Enzyme-enriched condensates can regulate the distribution of their substrates and induce enzyme fluxes through feedback interactions. Weak feedback leads to condensate movement towards the center of a confined domain, while above a threshold, self-propulsion and oscillatory dynamics occur. Enzyme-driven fluxes can also result in interrupted coarsening and condensate division, leading to equidistant positioning.
PHYSICAL REVIEW LETTERS
(2023)
Article
Physics, Fluids & Plasmas
Laeschkir Wuerthner, Andriy Goychuk, Erwin Frey
Summary: Intracellular protein patterns play a crucial role in regulating important cellular processes and their dynamics are influenced by changes in cell shape. To understand the underlying mechanisms, a conceptual model for cell polarity on a dynamic one-dimensional manifold is explored. The dynamics of the membrane shape induce pattern-forming instabilities and can also suppress pattern formation and shift existing patterns.
Article
Chemistry, Physical
Timo Krueger, Ivan Maryshev, Erwin Frey
Summary: Topological defects play a central role in the formation and organization of various biological systems. In this paper, agent-based simulations are used to study phase-separated active nematics and the formation of -1/2 defects. The authors investigate the morphology and characteristics of these defects, as well as observe and characterize lateral arc-like structures separating from nematic bands. The study also introduces a hydrodynamic theory that explains the emergence of defects and arcs.
Article
Physics, Fluids & Plasmas
Tom Burkart, Jan Willeke, Erwin Frey
Summary: This article investigates how periodic temporal environmental variation can affect the composition and biodiversity of an ecosystem. By using a population dynamics model and timescale separation, the study shows that the impact of environmental changes on species coexistence and stability depends on the timescale of the changes.
Review
Physics, Applied
Tom Burkart, Manon C. Wigbers, Laeschkir Wurthner, Erwin Frey
Summary: Proteins play a crucial role in controlling various vital functions in living cells. Understanding the formation of protein patterns inside cells is essential for comprehending information processing in biological systems.
NATURE REVIEWS PHYSICS
(2022)
