Article
Biochemistry & Molecular Biology
Afshin Eskandari Nasrabad, Rozita Laghaei, Rob D. Coalson
Summary: This study investigates the impact of temperature on the structure of pure polymer brushes and their mixture with attractive nanoparticles in different geometries. Molecular dynamics simulations show that the collapse transition of the brush is influenced by temperature, while the brush height remains unchanged. However, the brush structure in the presence of attractive nanoparticles is temperature-sensitive.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Mathematics, Interdisciplinary Applications
Amit Sharma, Biswambhar Rakshit
Summary: This study investigates the dynamical robustness in a network of oscillators with both attractive and repulsive coupling. The findings reveal complex aging transition dynamics due to the interplay of attractive and repulsive interactions. The aging transition occurs through both homogeneous and inhomogeneous steady states, with discontinuous phase transitions observed in the latter case.
CHAOS SOLITONS & FRACTALS
(2022)
Article
Physics, Multidisciplinary
Yang Chen, Weijin Chen, Xianghong Kong, Dong Wu, Jiaru Chu, Cheng-Wei Qiu
Summary: This study demonstrates strong coupling between quasibound states in the continuum of a high-Q metasurface, assisted with externally introduced enantiomers of weak chirality. A chirality-involved Hamiltonian is established to quantitatively describe the correlation between the coupling strength and the chirality of such systems, providing an insightful recipe for enhancing the coupling of resonant states further in the presence of quite weak chirality. The findings present a distinct strategy for manipulating optical coupling between resonances, revealing opportunities in chiral sensing, topological photonics, and quantum optics.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Multidisciplinary
Nuri Yazdani, Maryna I. Bodnarchuk, Federica Bertolotti, Norberto Masciocchi, Ina Fureraj, Burak Guzelturk, Benjamin L. Cotts, Marc Zajac, Gabriele Raino, Maximilian Jansen, Simon C. Boehme, Maksym Yarema, Ming-Fu Lin, Michael Kozina, Alexander Reid, Xiaozhe Shen, Stephen Weathersby, Xijie Wang, Eric Vauthey, Antonietta Guagliardi, Maksym V. Kovalenko, Vanessa Wood, Aaron M. Lindenberg
Summary: Understanding the electron-phonon coupling in lead halide perovskites is important for interpreting and utilizing their optical and electronic properties. This study shows that photoexcitation leads to lattice reorganization through deformation potential coupling to low-energy optical phonons. The coupling strength is stronger in FAPbBr3 due to its disordered crystal structure. The reorganizations induced by each exciton in a multi-excitonic state constructively interfere, resulting in a coupling strength that scales quadratically with the exciton number.
Article
Polymer Science
Pierluigi Stipa, Stefania Marano, Roberta Galeazzi, Cristina Minnelli, Giovanna Mobbili, Emiliano Laudadio
Summary: Biodegradable polymeric nanoparticles are promising non-toxic vehicles for drug delivery, but lack of regulatory guidance in assessment and characterization delays their clinical success. Understanding drug-polymer interactions is crucial for optimizing drug delivery systems.
EUROPEAN POLYMER JOURNAL
(2021)
Article
Polymer Science
Shao-fan Li, Xiang-ning Wei, Wei-long Ju, Yun-lan Su, Du-jin Wang
Summary: This review summarizes the mechanical enhancement mechanism of nanoparticles and polymer in polymer nanocomposites, focusing on particle-polymer interaction and particle-particle interaction. By controlling factors such as grafting density, chain length, and nanoparticle size, the properties of polymer nanocomposites can be modulated effectively.
ACTA POLYMERICA SINICA
(2021)
Article
Chemistry, Multidisciplinary
Hamed Sharifi Dehsari, Morteza Hassanpour Amiri, Kamal Asadi
Summary: Experimental realization of thin films with significant room-temperature magnetoelectric coupling coefficient α(ME) without an external DC magnetic field has been challenging. Here, large α(ME) of 750 +/- 30 mV Oe(-1) cm(-1) is achieved in multiferroic polymer nanocomposites (MPCs) thin films. The MPCs consist of PMMA-grafted cobalt-ferrite nanoparticles uniformly dispersed in piezoelectric polymer P(VDF-TrFE). Nanoparticle agglomeration is reduced by surface functionalization with PMMA, enabling the uniform dispersion of nanoparticles in submicrometer thin films. This research can promote the development of flexible and printable multiferroic electronic devices for sensing and memory applications.
Article
Polymer Science
Nilesh Patil
Summary: Rheology is fundamental in understanding polymer chain dynamics and plays a significant role in improving the processing and properties of polymer products. This review focuses on the influence of immiscible nanoparticles on the physical properties of polymers from a rheological perspective, specifically examining viscoelastic behaviors in linear flow and deformation. In-depth rheological analysis is crucial for verifying material properties and optimizing processing parameters on a larger scale.
POLYMER-PLASTICS TECHNOLOGY AND MATERIALS
(2023)
Article
Thermodynamics
Yong Zhang, Jian-You Wang, Fu-Qiang Wang, Zhi-Ming Cai, Hong-Liang Yi
Summary: This study aims to theoretically enhance the radiative heat transfer (RHT) between nanoparticles in multi-particle and slab systems. The results show that strong coupling between multi-particle interactions and combined slab surface modes can significantly enhance inter-particle RHT at a proper slab thickness. Adding graphene sheets to the middle slab can regulate the coupling properties by changing the chemical potential of graphene. This work may have potential applications in complex many-body systems for enhancing and regulating contactless energy management.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Multidisciplinary Sciences
Andri Sharma, Rajeev Kapri, Abhishek Chaudhuri
Summary: This study investigates the translocation of a semiflexible polymer through a conical channel with attractive surface interactions and a spatially varying driving force. It is found that the asymmetric shape of the channel leads to non-monotonic features in the total translocation time as a function of the channel apex angle. The waiting time distributions of individual monomer beads inside the channel show unique features strongly dependent on the driving force and the surface interactions. Additionally, the stiffness of the polymer affects both the translocation time and the features of the waiting time distributions.
SCIENTIFIC REPORTS
(2022)
Article
Polymer Science
Svetislav Savovic, Linqing Li, Isidora Savovic, Alexandar Djordjevich, Rui Min
Summary: By solving the Langevin equation, this study investigated mode coupling in a solid core multimode step-index microstructured polymer optical fibers (SI mPOF). The numerical integration and solution of the Langevin equation provided a stochastic mathematical description of mode coupling, offering useful insights for potential sensing and communication applications of multimode fibers.
Article
Polymer Science
Yi-Ju Chen, Hsiu-Yu Yu
Summary: We conducted molecular dynamics simulations to investigate the impact of enthalpic interaction on the static and dynamic properties of solvent-free polymer brushes. The results showed that a less favorable enthalpic interaction led to a more stretched chain configuration, lower inter-brush penetration, and faster relaxation. Additionally, the molecular absorption was found to be driven by the release of entropic frustration and the chemical affinity. The distribution function of solute within the inter-wall space indicated that solute-polymer mixing occurred preferentially in the middle of the gap when the enthalpic interaction was more favorable. The brush profiles restrained the molecular diffusion perpendicular to the grafting wall, with higher solute mobility observed when the attraction from the brush was weaker.
Article
Chemistry, Multidisciplinary
Julian Grundler, Kwangsoo Shin, Hee-Won Suh, Mingjiang Zhong, W. Mark Saltzman
Summary: This study establishes a straightforward method to precisely tailor the surface topography of PEGylated polymeric nanoparticles based on tuning the architecture of shape-persistent amphiphilic bottlebrush block copolymer (BBCP) building blocks. The research demonstrates that nanoparticle formation and surface topography can be controlled by systematically changing the structural parameters of BBCP architecture, and reveals that the surface topography significantly affects the performance of PEGylated nanoparticles.
Article
Chemistry, Physical
Merymene Boukadida, Amira Anene, Najeh Jaoued-Grayaa, Yves Chevalier, Souhaira Hbaieb
Summary: The choice of functional monomer in molecularly imprinted polymers (MIPs) is crucial for designing selective recognition sites for adsorption. Studies using H-1 NMR spectroscopy revealed that the weakly acidic acrylamide (AA) showed stronger hydrogen-bonding interactions with histamine (HA) compared to methacrylic acid (MAA). Adsorption isotherms and modeling of MIPs demonstrated a higher selective binding of HA to AA-based MIPs.
COLLOID AND INTERFACE SCIENCE COMMUNICATIONS
(2022)
Article
Materials Science, Biomaterials
Zezhou Li, Xinyi Li, Wei Xian, Huaisyuan Xie, Ying Sun, Yuxuan Zhang, Jiayu Wang, Hongwei Li, Changwen Jin, Xiaoyun Liu, Zhiwei Zhu, Meiping Zhao
Summary: In this study, the specific interactions between ubiquitin and polydopamine were discovered, and surface-imprinted magnetic nanoparticles (NPs) were constructed to efficiently enrich and separate ubiquitin and ubiquitinated proteins. By incubating with the lysates of 293T cells, a total of 529 ubiquitinated proteins were successfully captured, among which 287 proteins were not identified by anti-ubiquitin monoclonal antibodies (mAbs). The prepared MIP NPs have the advantage of low cost and high stability, and can serve as an important complement to mAbs for the purification and enrichment of ubiquitin and ubiquitinated proteins in complex biological samples.
JOURNAL OF MATERIALS CHEMISTRY B
(2022)
Article
Chemistry, Physical
Sergei A. Egorov, Andrey Milchev, Arash Nikoubashman, Kurt Binder
Summary: The interplay between isotropic-nematic transition and phase separation in lyotropic solutions of two types of semiflexible macromolecules with distinct chain stiffness was studied using Density Functional Theory and Molecular Dynamics simulations. The results show that solutions containing two types of chains with disparate stiffness have wider two-phase coexistence regions, and each type of chain contributes to the nematic order, leading to the formation of two coexisting nematic phases. The phase behavior is rationalized by considering the chemical potentials of the components and the Gibbs excess free energy, with discussions on the geometric properties of chain conformations under different conditions.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Sergei A. Egorov
Summary: This study explores the phase behavior of lyotropic liquid-crystalline polymers under different solvent conditions in the presence of external electric or magnetic fields using Density Functional Theory. The phase diagrams exhibit critical and triple points, with the merging of such lines resulting in double critical and critical triple points. The stiffness of the polymer chains adds an additional parameter controlling the morphology of the phase diagrams, distinguishing this model from previous studies on spin fluids in magnetic fields.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Sergei A. Egorov, Robert A. Evarestov
Summary: In this study, a colossal spin splitting was reported in the collinear antiferromagnetic MnF2 (110) monolayer, obtained from first-principles calculations. The spin splitting, induced by Pekar-Rashba AFM with a magnetic mechanism, was observed for all wave vectors in the 2D Brillouin zone. A simple and generic procedure for determining the magnetic layer group of the monolayer structure was proposed, contrasting with the smaller and symmetry-dependent spin splitting reported in the bulk structure of MnF2.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Sergei A. Egorov
Summary: The Asakura-Oosawa (AO) model of colloid-polymer mixtures has been extensively studied using computer simulations and Density Functional Theory (DFT), with attention to its thermodynamic and structural properties. Comparisons between DFT results and simulation data show overall agreement with some exceptions around wetting and drying transitions. The phase behavior in confinement is analyzed using the Kelvin equation, showing reasonable accuracy under moderate confinement.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Iurii Chubak, Christos N. Likos, Sergei A. Egorov
Summary: A hierarchy of multiscale modeling approaches were applied to investigate the structure of ring polymer solutions under planar confinement. Comparisons with explicit molecular dynamics simulations showed consistency among approaches, with ring polymers exhibiting a higher propensity to structure in confinement compared to linear polymers.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Jiarul Midya, Sergei A. Egorov, Kurt Binder, Arash Nikoubashman
Summary: The study found that the wetting transition temperature in flexible polymer solutions increases monotonically with chain length, while the contact angle is independent of chain length at temperatures far below the transition temperature. In semiflexible polymer solutions, the wetting transition temperature varies non-monotonically with the persistence length, initially increasing with chain stiffness and then decreasing abruptly in relation to the isotropic-nematic transition of the system.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Polymer Science
Sergei A. Egorov
Summary: Monomer resolved density functional theory was used to study the structural properties and interactions between polymer-grafted flat walls, considering both linear and ring polymer brushes. The effects of grafting density, grafted chain length, and temperature on brush-brush overlap and attractive interaction strength were analyzed. It was found that ring brushes offer better steric stabilization than linear brushes, consistent with experimental and simulation data.
MACROMOLECULAR THEORY AND SIMULATIONS
(2022)
Article
Chemistry, Physical
Sergei A. Egorov
Summary: A Density Functional Theory study was conducted to analyze the bulk and interfacial properties of solvent-polymer binary mixtures. The study found good agreement between simulation and Density Functional Theory, including the ability to reproduce the density inversion phenomenon. The wetting temperature and its dependence on polymer chain length and mixture composition were also analyzed.
Article
Chemistry, Physical
Sergei A. Egorov, Daniel B. Litvin, Andrei V. Bandura, Robert A. Evarestov
Summary: In this paper, the classification and spin splitting of 394 magnetic rod groups are studied. A novel method is proposed to determine the spin distribution in nanorods, and DFT calculations are performed to obtain the spin splitting results for two different types of nanorods.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Condensed Matter
Sergei A. Egorov, Daniel B. Litvin, Andrei Bandura, Robert A. Evarestov
Summary: In this paper, we classify the 81 magnetic line group families into seven spin splitting prototypes. We find that electrically induced spin splitting is possible in certain antiferromagnetic structures described by magnetic line groups, irrespective of the presence of the space inversion operation. We confirm our theoretical predictions through a specific example using ab initio density functional theory calculations.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Nanoscience & Nanotechnology
Sergei A. Egorov, Robert A. Evarestov
Summary: In this work, a theoretical study of magnetically-induced Pekar-Rashba spin splitting in antiferromagnetic monolayers of both layered and nonlayered crystals is presented. A detailed two-step procedure for determining the magnetic layer group of a given monolayer is outlined, and all magnetic layer groups are classified into seven spin splitting prototypes. Based on symmetry arguments, it is possible to determine whether spin splitting is allowed in a given monolayer, with the magnitude of the spin splitting determined through Density Functional Theory calculations if allowed. Illustrative examples using both layered (MnPS3) and nonlayered (MnO2) crystals are provided.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Nanoscience & Nanotechnology
Sergei A. Egorov
Summary: In this study, we conducted a simulation to investigate hopping-based spin transport and examined the relationship between spin diffusion length and the strengths of spin-orbit coupling, hyperfine interactions, and exchange coupling.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Chemistry, Multidisciplinary
Russell Kajouri, Panagiotis E. Theodorakis, Piotr Deuar, Rachid Bennacer, Jan Zidek, Sergei A. Egorov, Andrey Milchev
Summary: Using molecular dynamics simulation, we demonstrate the possibility of sustained unidirectional motion of droplets without external energy supply on a polymer brush substrate with stiffness gradient. The key parameters that determine the efficiency of this motion are found to be the brush grafting density and droplet adhesion. The results suggest potential applications in nanoscale motion without external energy supply.
Article
Polymer Science
Roman Stano, Christos N. Likos, Sergei A. Egorov
Summary: We derive and parameterize the effective interaction potentials between different types of ring polymers and linear chains, and investigate the behavior of mixtures with varying solvent quality. Our results show that worsening of the solvent quality leads to a stronger phase separation tendency in the mixtures. We also propose a criterion to determine whether a specific linear-ring mixture will undergo phase separation.
Article
Chemistry, Physical
Arabinda Bera, Kurt Binder, Sergei A. Egorov, Subir K. Das
Summary: Based on molecular dynamics simulations, this study examines the structure and dynamics of mixtures of active colloids and passive polymers confined in a repulsive boundary spherical container. By introducing velocity-aligning activity to the colloids, the shape of the polymer-rich domain transitions to an ellipsoid, while the colloid-rich domain develops a macroscopic angular momentum around the long axis. The orientation of this axis evolves through diffusion in the steady state, with the magnitude depending weakly on the activity strength.
