Article
Biophysics
Samuel Macharia Kang'iri, Andrew Salem, Dan V. Nicolau, Takahiro Nitta
Summary: This study investigated the movement of molecular shuttles on surfaces in the presence of active and defective motor proteins using a Brownian dynamics simulation. The results showed that a high fraction of active motors is required for efficient transport.
BIOSENSORS & BIOELECTRONICS
(2022)
Article
Physics, Multidisciplinary
Segun Goh, Roland G. Winkler, Gerhard Gompper
Summary: This study reveals that pursuit performance depends on the interplay between self-propulsion, active reorientation, limited maneuverability, and random noise. Noise has two opposing effects: disturbing regular orbits around the target and slowing down pursuit. The mean pursuer-target distance and mean first-passage time exhibit a universal scaling behavior, but are modified by factors such as thermal or active noise and the velocity ratio between target and pursuer.
NEW JOURNAL OF PHYSICS
(2022)
Article
Physics, Fluids & Plasmas
Narender Khatri, P. S. Burada
Summary: We study the diffusion behavior of chiral active Brownian particles in a two-dimensional microchannel with Poiseuille flow. The behavior of transport coefficients strongly depends on flow strength, diffusion constant, rotational diffusion rate, and chirality of the particles. It is demonstrated that the particles can exhibit upstream drift and the direction of drift can be controlled by tuning these parameters. Furthermore, chiral particles aggregate near channel walls for some optimal values, leading to enhanced effective diffusion coefficient.
Article
Chemistry, Physical
Camilla M. Kjeldbjerg, John F. Brady
Summary: Passive Brownian particles distribute evenly between porous medium and fluid reservoir, while active particles tend to accumulate near boundaries and preferentially partition into the porous medium. The study explores the behavior of active swimmers partitioning into a porous medium from a bulk fluid reservoir, showing oscillatory behavior at short times and steady state concentration partitioning at longer times.
Article
Polymer Science
Iurii Chubak, Stanard Mebwe Pachong, Kurt Kremer, Christos N. Likos, Jan Smrek
Summary: In this study, we investigated the active topological glass under spherical confinement to determine the critical exponents of the arrested conformations beyond the previous simulated chain lengths. We discovered a previously unresolved tank-treading dynamic mode of active segments along the ring contour and discussed possible connections of the conformational and dynamic features of the system to chromosomes enclosed in the nucleus of a living cell.
Article
Physics, Multidisciplinary
Subhaya Bose, Patrick S. Noerr, Ajay Gopinathan, Arvind Gopinath, Kinjal Dasbiswas
Summary: Inspired by cell mechanobiology, this study proposes an active matter model that simulates self-propelling particles interacting at a distance through mutual deformations of an elastic substrate. Through the model, it is found that particles can self-assemble into flexible, motile chains and cluster to form larger structures with polar order under certain conditions.
FRONTIERS IN PHYSICS
(2022)
Article
Chemistry, Physical
Kosar Khajeh, Deboprasad Talukdar, Shuhei Yamamoto, Sota Endo, Kazunori Kamio, Hitoshi Washizu
Summary: This study investigates the behavior of dipole and non-dipole polymers in hydraulic fluids and aims to establish a comprehensive understanding of the correlation between atomic properties of additives and the macroscopic properties of the polymer solution. The findings provide valuable insights for the enhancement of energy-efficient hydraulic fluids and contribute to a fundamental comprehension of polymer behavior in lubricants, charting the course for the development of advanced hydraulic fluids in the future.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Camilla M. Kjeldbjerg, John F. Brady
Summary: Researchers have found that active Brownian particles distribute non-homogeneously near surfaces and accumulate at no-flux surfaces due to their persistent swimming. Additionally, it has been observed that two parallel plates in a dilute bath of ABPs experience a Casimir effect and attract each other.
Article
Mechanics
N. Moreno, M. Ellero
Summary: This work presents a methodology for conducting rheological studies on smoothed dissipative particle dynamics under arbitrary flow configurations. It evaluates the accuracy and flexibility of the method through viscometric studies on Newtonian fluids in various flow conditions, and demonstrates its applicability in obtaining viscoelastic properties of non-Newtonian fluids. The new computational approach offers significant advantages in a range of applications, from multiscale simulations to characterizing complex flows.
Article
Chemistry, Physical
Bruna F. Faria, Vladimir V. Palyulin, Aleksey M. Vishnyakov
Summary: The study focuses on the free energy and adsorption equilibrium of mobile polymer brushes, utilizing Brownian Dynamics and Expanded Ensembles Monte Carlo simulations to analyze thermodynamic properties such as excess chemical potential. Attention is given to the influence of structural features on brush height, chain radius, and in-plane radial distribution function between chain anchors.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Chemistry, Physical
Chuqiao Li, Zehong Chen, Danfeng Liu, Hengwei Zhou, Mingming Ding
Summary: Using Brownian dynamics simulations, this study investigates the ejection dynamics of active polymers confined in a spherical space through a small pore. The results indicate that the ejection process can be divided into three stages, where the influence of the active force, characterized by a scaling exponent, varies. The ejection velocity of trailing particles is found to play a crucial role in the mechanism at different stages. This research contributes to enhancing our understanding and prediction of non-equilibrium dynamic processes in relevant physiological phenomena.
Article
Mechanics
Zhiwei Peng, John F. Brady
Summary: This study investigates the particle-tracking microrheology of dilute active colloidal suspensions. The external force required to maintain the steady motion of an immersed constant-velocity colloidal probe is considered. The movement of the probe affects the microstructure and microviscosity of the suspension.
JOURNAL OF RHEOLOGY
(2022)
Article
Mechanics
Chaosheng Mei, Li Li, Xiaobai Li, Haishan Tang, Xiangzhen Han, Xuelin Wang, Yujin Hu
Summary: A nonlocality-based homogenization method and a corresponding framework for calibration of its nonlocal parameters are proposed for periodic metamaterials. The calibration of nonlocal parameters is realized through the analysis of both macroscopic and microscopic representative volume element of metamaterials with periodic boundary conditions. Numerical results show that nonlocal parameters are dispersive for metamaterials rather than constant as traditional nonlocal theories indicate. The proposed method accurately predicts the eigenfrequencies and band gaps of metamaterial structures in a higher frequency range.
COMPOSITE STRUCTURES
(2022)
Article
Engineering, Chemical
Albert Bauer, Georg Maier, Marcel Reith-Braun, Harald Kruggel-Emden, Florian Pfaff, Robin Gruna, Uwe Hanebeck, Thomas Laengle
Summary: By modifying the DEM-CFD model of an optical belt sorter to adapt to varying belt speeds, the study shows that optimized sorting setups can achieve promising sorting results at different conveyor belt velocities.
Correction
Multidisciplinary Sciences
Ariel Norambuena, Felipe J. Valencia, Francisca Guzman-Lastra
Summary: An amendment to this paper has been published.
SCIENTIFIC REPORTS
(2022)
Article
Physics, Multidisciplinary
Wolfram Poenisch, Vasily Zaburdaev
Summary: This study presents a computational model of a micron-sized turbine powered by bacteria, showing that the turbine can rotate persistently by the collective dynamics of multiple pili, and can rotate permanently in the same direction by altering the pili binding to the turbine surface.
FRONTIERS IN PHYSICS
(2022)
Article
Polymer Science
Won Kyu Kim, Sebastian Milster, Rafael Roa, Matej Kanduc, Joachim Dzubiella
Summary: This study investigates non-equilibrium membrane permeation using computer simulations and exact solutions of the Smoluchowski equation. The results show that the definition of permeability becomes ambiguous under large driving forces, and introduce the concept of differential permeability, which can be tuned by the driving force.
Article
Polymer Science
Yeongjin Kim, Sungmin Joo, Won Kyu Kim, Jae-Hyung Jeon
Summary: This study computationally explores the diffusion mechanism of self-propelled agents in biopolymer networks. The dynamics of active tracers show rich and distinct physics depending on the mesh-to-particle size and Peclet number. The study reveals that when the particle is smaller than the mesh size ratio, it moves similarly to free space but with decreased mobility. However, when the particle size is increased to be comparable to the mesh size, the active particles explore the polymer network through trapping and hopping mechanisms.
Article
Chemistry, Multidisciplinary
Mai P. Tran, Rakesh Chatterjee, Yannik Dreher, Julius Fichtler, Kevin Jahnke, Lennart Hilbert, Vasily Zaburdaev, Kerstin Gopfrich
Summary: The construction of an artificial cell requires cell division. Although significant progress has been made in achieving reliable compartment division, mechanisms for segregating DNA-encoded information are still in the early stages. In this study, DNA droplets are formed through liquid-liquid phase separation using DNA Y-motifs. The segregation of DNA droplets is achieved by cleaving the connecting components between two populations of DNA Y-motifs. Enzymatic cleavage and photolabile sites are used to control the segregation process in both bulk solutions and cell-sized water-in-oil droplets and giant unilamellar lipid vesicles (GUVs). The speed of segregation is slower under confinement compared to bulk conditions. The ionic strength of the solution and the nucleobase sequences are utilized to regulate the segregation dynamics. The experimental results are validated by a lattice-based theoretical model that simulates the interactions between DNA Y-motif populations. Overall, the engineered DNA droplets reconstituted in GUVs provide a strategy for DNA segregation within bottom-up assembled synthetic cells.
Article
Biology
Kiri Choi, Won Kyu Kim, Changbong Hyeon
Summary: Reconstructed from electron microscope images, the projection neurons of the Drosophila olfactory system provide a detailed view of neuronal anatomy and shed light on the relationship between neuronal organization and odor perception.
Article
Chemistry, Physical
Florian N. Bruenig, Paul Hillmann, Won Kyu Kim, Jan O. Daldrop, Roland R. Netz
Summary: A stochastic theory is developed to predict the spectral signature of proton-transfer processes and is validated using infrared spectra obtained from simulations. The study identifies three spectral contributions at distinct frequencies, including the transfer paths of the proton over the potential barrier and the stochastic transfer dynamics.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Sebastian Milster, Won Kyu Kim, Joachim Dzubiella
Summary: Polymer membranes are commonly believed to be inert and unresponsive to permeating particles, but this study shows that membrane responsiveness and feedback can significantly affect the solute flux and membrane permeability. The study finds that membrane feedback can greatly increase or decrease solute flux and can be tuned by solute-membrane interactions. Moreover, controlling the input variables can lead to steady-state bistability and hysteresis in the force-flux relationships. This research highlights the importance of fine-tuning membrane chemo-responsiveness for enhanced nonlinear transport control and potential applications in (self-)regulating membrane devices.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Condensed Matter
Ekrem Aydiner, Andrey G. Cherstvy, Ralf Metzler, Igor M. Sokolov
Summary: In this study, we examine the behavior of a kinetic exchange-trading model under various initial distributions of money using Monte-Carlo simulations. Our findings indicate that the Pareto laws and their exponents show little sensitivity to the initial conditions, regardless of whether the system is closed or open.
EUROPEAN PHYSICAL JOURNAL B
(2023)
Article
Physics, Multidisciplinary
Sangyun Lee, Dong-Kyum Kim, Jong-Min Park, Won Kyu Kim, Hyunggyu Park, Jae Sung Lee
Summary: Entropy production is a key quantity in thermodynamics, but measuring it has remained challenging. However, a newly introduced estimator called multidimensional entropic bound (MEB) utilizing an ensemble of trajectories can accurately estimate the entropy production of overdamped Langevin systems with any time-dependent protocol. The MEB also provides a unified platform to estimate entropy production of underdamped Langevin systems under certain conditions and has the advantage of computational efficiency. Numerical simulations confirm the validity and efficiency of this method by applying it to three physical systems driven by time-dependent protocols in optical tweezers experiments: a dragged Brownian particle, the pulling process of a harmonic chain, and the unfolding process of an RNA hairpin.
PHYSICAL REVIEW RESEARCH
(2023)
Article
Physics, Fluids & Plasmas
Yingjie Liang, Wei Wang, Ralf Metzler, Andrey G. Cherstvy
Summary: Using stochastic simulations and analytics, this study investigates the nonergodicity of box-confined fractional Brownian motion under both subdiffusive and superdiffusive Hurst exponents. It is observed that at H > 1/2, the non-equivalence between ensemble-averaged and time-averaged mean-squared displacements (TAMSDs) is most pronounced, with a wide range of individual TAMSDs at H -> 1, and two distinct short-lag-time TAMSD exponents.
Article
Chemistry, Physical
Nicole A. Bustos, Chadi M. Saad-Roy, Andrey G. Cherstvy, Caroline E. Wagner
Summary: The statistical analysis of random walks of passive particles in complex media has significant implications in areas such as pathogen transport and drug delivery. In certain heterogeneous systems, the distribution of particle step-sizes follows an exponential distribution rather than a Gaussian distribution.
Article
Physics, Fluids & Plasmas
Deepak Vinod, Andrey G. Cherstvy, Ralf Metzler, Igor M. Sokolov
Summary: This study examines the long-term impact of economic crashes on stock-market prices, deriving analytical results and conducting computer simulations to analyze the statistical properties of Poisson-reset GBM under rare and frequent resetting conditions.
Article
Chemistry, Physical
Wei Wang, Ralf Metzler, Andrey G. Cherstvy
Summary: This study investigates the impact of a time-dependent diffusion coefficient on the ergodic and statistical characteristics of fractional Brownian motion (FBM). The results reveal that the time-dependence of the diffusion coefficient leads to nonergodic behavior and maintains a Gaussian distribution for particle displacements. The study also discusses the application of the FBM-SBM amalgamated process in the analysis of single-particle-tracking (SPT) data.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Wei Wang, Andrey G. Cherstvy, Ralf Metzler, Igor M. Sokolov
Summary: This study addresses the problem of resetting a stochastic anomalous-diffusion process (ADP) and assesses its ergodicity under different resetting protocols. The authors derive general analytical results and validate them through computer simulations for various statistical quantifiers. They find that the behavior of the reset mean-squared displacement (MSD), new reset increment-MSD (iMSD), and mean reset time-averaged MSD (TAMSD) depends on the exponent mu and the distribution of waiting times for resetting events. They also propose a new statistical quantifier, the iMSD, which can restore ergodicity for an arbitrary reset ADP when the mu th moment of the waiting-time distribution is finite.
PHYSICAL REVIEW RESEARCH
(2022)
Article
Physics, Fluids & Plasmas
Deepak Vinod, Andrey G. Cherstvy, Wei Wang, Ralf Metzler, Igor M. Sokolov
Summary: In this study, we derived ensemble- and time-averaged mean-squared displacements (MSD, TAMSD) for Poisson-reset geometric Brownian motion (GBM), which is in agreement with simulations. We found that MSD and TAMSD reach saturation under frequent resetting, and quantified the spread of TAMSDs using the ergodicity-breaking parameter. We also computed price distributions and proved the general nonequivalence between MSD and TAMSD, indicating that reset GBM is nonergodic.
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
