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Transition from isotropic to polar state of self-driven eccentric disks

Chinese Physics B 2023年第7期32卷 296-302页

作者：王静晗许天亮何景熙陈康田文得 Center for Soft Condensed Matter Physics&Interdisciplinary Research School of Physical Science and TechnologySoochow UniversitySuzhou 215006China

Inspired by the eccentricity design of self-driven disks,we propose a computational model to study the remarkable behavior of this kind of active matter via Langevin dynamics *** pay attention to the effect of rotational friction coefficient and rotational noise on the phase behavior.A homogeneous system without rotational noise exhibits a sharp discontinuous transition of orientational order from an isotropic to a polar state with the increase of rotational friction *** there is rotational noise,the transition becomes *** formation of polar state originates from the effective alignment effect due to the mutual coupling of the positional and orientational degrees of freedom of each *** rotational noise could weaken the alignment effect and cause the large spatial density inhomogeneity,while the translational noise homogenizes the *** model makes further conceptual progress on how the microscopic interaction among self-driven agents yields effective alignment.

关键词： eccentric disk Langevin dynamics polar order alignment effect

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Delayed response to the photovoltaic performance in a double quantum dots photocell with spatially correlated fluctuation

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Chinese Physics B 2023年第5期32卷 610-618页

作者：祝胜男赵顺才许路昕陈林杰 Department of Physics Faculty of ScienceKunming University of Science and TechnologyKunming 650500China Center for Quantum Materials and Computational Condensed Matter Physics Faculty of ScienceKunming University of Science and TechnologyKunming 650500China

A viable strategy for enhancing photovoltaic performance is to comprehend the underlying quantum physical regime of charge transfer in a double quantum dots(DQD) photocell. This work explored the photovoltaic performance dependent spatially correlated fluctuation in a DQD photocell. The effects of spatially correlated fluctuation on charge transfer and output photovoltaic efficiency were explored in a proposed DQD photocell model. The results revealed that the charge transport process and the time to peak photovoltaic efficiency were both significantly delayed by the spatially correlated fluctuation, while the anti-spatially correlated fluctuation reduced the output peak photovoltaic efficiency. Further results revealed that the delayed response could be suppressed by gap difference and tunneling coefficient within two dots. Subsequent investigation demonstrated that the delayed response was caused by the spatial correlation fluctuation slowing the generative process of noise-induced coherence, which had previously been proven to improve the quantum photovoltaic performance in quantum photocells. And the reduced photovoltaic properties were verified by the damaged noise-induced coherence owing to the anti-spatial correlation fluctuation and a hotter thermal ambient environment. The discovery of delayed response generated by the spatially correlated fluctuations will deepen the understanding of quantum features of electron transfer, as well as promises to take our understanding even further concerning quantum techniques for high efficiency DQD solar cells.

关键词： delayed response spatially correlated fluctuation double quantum dots photocell

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Improving performance of screening MM/PBSA in protein–ligand interactions via machine learning

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Chinese Physics B 2025年第1期34卷 486-496页

作者： Yuan-Qiang Chen Yao Xu Yu-Qiang Ma Hong-Ming Ding Center for Soft Condensed Matter Physics and Interdisciplinary Research School of Physical Science and TechnologySoochow UniversitySuzhou 215006China National Laboratory of Solid State Microstructures and Department of Physics Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China

Accurately estimating protein–ligand binding free energy is crucial for drug design and biophysics, yet remains a challenging task. In this study, we applied the screening molecular mechanics/Poisson–Boltzmann surface area(MM/PBSA)method in combination with various machine learning techniques to compute the binding free energies of protein–ligand interactions. Our results demonstrate that machine learning outperforms direct screening MM/PBSA calculations in predicting protein–ligand binding free energies. Notably, the random forest(RF) method exhibited the best predictive performance,with a Pearson correlation coefficient(rp) of 0.702 and a mean absolute error(MAE) of 1.379 kcal/mol. Furthermore, we analyzed feature importance rankings in the gradient boosting(GB), adaptive boosting(Ada Boost), and RF methods, and found that feature selection significantly impacted predictive performance. In particular, molecular weight(MW) and van der Waals(VDW) energies played a decisive role in the prediction. Overall, this study highlights the potential of combining machine learning methods with screening MM/PBSA for accurately predicting binding free energies in biosystems.

关键词： molecular mechanics/Poisson-Boltzmann surface area(MM/PBSA) binding free energy machine learning protein-ligand interaction

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Molecular dynamics simulations on the interactions between nucleic acids and a phospholipid bilayer

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Chinese Physics B 2024年第2期33卷 512-521页

作者：徐耀黄舒伟丁泓铭马余强 National Laboratory of Solid State Microstructures and Department of Physics Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China Center for Soft Condensed Matter Physics and Interdisciplinary Research School of Physical Science and TechnologySoochow UniversitySuzhou 215006China

Recently,lipid nanoparticles(LNPs)have been extensively investigated as non-viral carriers of nucleic acid vaccines due to their high transport efficiency,safety,and straightforward production and ***,the molecular mechanism underlying the interactions between nucleic acids and phospholipid bilayers within LNPs remains *** this study,we employed the all-atom molecular dynamics simulation to investigate the interactions between single-stranded nucleic acids and a phospholipid *** findings revealed that hydrophilic bases,specifically G in single-stranded RNA(ssRNA)and single-stranded DNA(ssDNA),displayed a higher propensity to form hydrogen bonds with phospholipid head ***,ssRNA exhibited stronger binding energy than ***,divalent ions,particularly Ca2+,facilitated the binding of ssRNA to phospholipids due to their higher binding energy and lower dissociation rate from ***,our study provides valuable insights into the molecular mechanisms underlying nucleic acidphospholipid interactions,with potential implications for the nucleic acids in biotherapies,particularly in the context of lipid carriers.

关键词： RNA DNA lipid bilayer molecular dynamics interface interaction divalent cation

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Tunable Memory and Activity of Quincke Particles in Micellar Fluid

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Chinese Physics Letters 2023年第12期40卷 98-103页

作者：杨洋张梦菲朱来来张天辉 Center for Soft Condensed Matter Physics and Interdisciplinary Research&School of Physical Science and Technology Soochow UniversitySuzhou 215006China Department of Mechanical Engineering National University of Singapore117575Singapore

Memory can remarkably modify the collective behavior of active particles. We show that, in a micellar fluid, Quincke particles driven by a square-wave electric field exhibit a frequency-dependent memory. Upon increasing the frequency, a memory of directions emerges, whereas the activity of particles decreases. As the activity is dominated by interaction, Quincke particles aggregate and form dense clusters, in which the memory of the direction is further enhanced due to the stronger electric interactions. The density-dependent memory and activity result in dynamic heterogeneity in flocking and offer a new opportunity for research of collective motions.

关键词： particles collective directions

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Membrane tension evolution and mechanical regulation of melittin-induced membrane poration

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Chinese Physics B 2024年第10期33卷 465-475页

作者： Wanting Zhang Rong Xu Wendong Ma Zhao Lin Kai Yang Bing Yuan Center for Soft Condensed Matter Physics and Interdisciplinary Research&School of Physical Science and Technology Soochow UniversitySuzhou 215006China Songshan Lake Materials Laboratory Dongguan 523808China Biomedicine Discovery Institute Infection&Immunity ProgramMonash UniversityMelbourneAustralia Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China

Membrane tension plays a crucial role in various fundamental cellular processes,with one notable example being the T cell-mediated elimination of tumor cells through perforin-induced membrane perforation by amplifying cellular ***,the mechanisms governing the regulation of biomolecular activities at the cell interface by membrane tension remain *** this study,we investigated the correlation between membrane tension and poration activity of melittin,a prototypical pore-forming peptide,using dynamic giant unilamellar vesicle leakage assays combined with flickering tension analysis,molecular dynamics simulations,and live cell *** results demonstrate that an increase in membrane tension enhances the activity of melittin,particularly near its critical pore-forming ***,peptide actions such as binding,insertion,and aggregation in the membrane further influence the evolution of membrane *** cell experiments reveal that artificially enhancing membrane tension effectively enhances melittin’s ability to induce pore formation and disrupt membranes,resulting in up to a ten-fold increase in A549 cell mortality when exposed to a concentration of 2.0-μg·mL^(-1)*** findings elucidate the relationship between membrane tension and the mechanism of action as well as pore-forming efficiency of melittin,while providing a practical mechanical approach for regulating functional activity of molecules at the cell-membrane interface.

关键词： membrane tension mechanical regulation membrane poration giant unilamellar vesicle leakage assay

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Low Gilbert damping in Bi/In-doped YIG thin films with giant Faraday effect

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Chinese Physics B 2024年第10期33卷 419-426页

作者： Jin Zhan Yi Wang Xianjie Wang Hanxu Zhang Senyin Zhu Lingli Zhang Lingling Tao Yu Sui Wenqing He Caihua Wan Xiufeng Han V.I.Belotelov Bo Song School of Physics Harbin Institute of TechnologyHarbin 150001China Beijing National Laboratory for Condensed Matter Physics and Institute of PhysicsChinese Academy of SciencesBeijing 100190China Russian Quantum Center Moscow 119991Russia National Key Laboratory of Science and Technology on Advanced Composites in Special Environments Harbin Institute of TechnologyHarbin 150001China Zhengzhou Research Institute Harbin Institute of TechnologyZhengzhou 450046China Frontiers Science Center for Matter Behave in Space Environment Harbin Institute of TechnologyHarbin 150001China

Magnetic films with low Gilbert damping are crucial for magnonic devices,which provide a promising platform forrealizing ultralow-energy *** this study,low Gilbert damping and coercive field were observed in Bi/In-dopedyttrium iron garnet(BiIn:YIG)thin *** BiIn:YIG(444)films were deposited onto different substrates using pulsedlaser *** coercivity(<1 Oe)with saturation magnetization of 125.09 emu/cc was achieved along the in-planedirection of BiIn:YIG *** values of Gilbert damping and inhomogeneous broadening of ferromagnetic resonance inBiIn:YIG films were obtained to be as low as 4.05×10^(-4)and 5.62 Oe,*** addition to low damping,the giantFaraday rotation angles(up to 2.9×10^(4)deg/cm)were also observed in the BiIn:YIG *** modifying the magneticstructure and coupling effect between Bi^(3+)and Fe^(3+)of Bi:YIG,doped In^(3+)plays a key role on variation of the *** low damping and giant Faraday effect made the BiIn:YIG film an appealing candidate for magnonic andmagneto-optical devices.

关键词： magnonic device Gilbert damping Faraday effect

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Coevolution of superconductivity and Hall coefficient with anisotropic lattice shrinkage in compressed KCa_(2)Fe_(4)As_(24F_(2)

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Chinese Physics B 2024年第7期33卷 66-70页

作者：韩金宇洪文山蔡树赵金瑜郭静周亚洲王鹏玉曹立新罗会仟李世亮吴奇孙力玲 Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China Center for High Pressure Science&Technology Advanced Research Beijing 100094China University of Chinese Academy of Sciences Beijing 100190China

The stability of superconductivity in superconductors is widely recognized to be determined by various factors,including charge,spin,orbit,lattice,and other related degrees of ***,we report our findings on the pressure-induced coevolution of superconductivity and Hall coefficient in KCa_(2)Fe_(4)As_(24F_(2),an iron-based superconductor possessing a hybrid crystal structure combining KFe_(2)As_(2) and *** investigation,involving high-pressure resistance,Hall effect and x-ray diffraction(XRD) measurements,allows us to observe the connection of the superconductivity and Hall coefficient with the anisotropic lattice *** find that its ambient-pressure tetragonal(T) phase presents a collapse starting at around 18 GPa,where the sign of the Hall coefficient(R_(H)) changes from positive to *** further compression,both superconducting transition temperature(T_(c)) and R_(H) exhibit a monotonous *** around 41 GPa,the superconductivity is completely suppressed(T_(c)=0),where the parameter a begins to decline again and the Hall coefficient remains nearly *** experiment results clearly demonstrate that the pressure-induced anisotropic lattice collapse plays a crucial role in tuning the interplay among multiple degrees of freedom in the superconducting system and,correspondingly,the stability of the superconductivity.

关键词： effects of pressure pnictides and chalcogenides transport properties

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Comprehensive optimization of piezoelectric coefficient and depolarization temperature in Mn-doped Bi_(0.5)Na_(0.5)TiO_(3)-Bi_(0.5)K_(0.5)TiO_(3)-BaTiO_(3)lead-free piezoceramics

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Journal of Materials science & technology 2024年第5期172卷 255-263页

作者： Huashan Zheng Enwei Sun Huajie Luo Xiaoyu Zhang Yixiao Yang Bin Yang Rui Zhang Shantao Zhang Wenwu Cao Condensed Matter Science and Technology Institute School of Instrumentation Science and EngineeringHarbin Institute of TechnologyHarbin150080China Advanced Innovation Center for Materials Genome Engineering University of Science and Technology BeijingBeijing100083China National Laboratory of Solid State Microstructures Department of Materials Science and EngineeringCollege of Engineering and Applied Science&Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing210093China Department of Mathematics and Materials Research Institute The Pennsylvania State UniversityUniversity ParkPennsylvania16802United States of America

Lead-free Bi_(_(0.5))Na_(_(0.5))TiO_(3)(BNT)piezoelectric ceramics have the advantages of large coercive fields and high Curie *** the improvement of piezoelectric coefficient(d 33)is usually accompanied by a huge sacrifice of depolarization temperature(T d).In this work,a well-balanced performance of d 33 and T d is achieved in MnO_(2)-doped 0.79(Bi_(_(0.5))Na_(_(0.5))TiO_(3))-0.14(Bi_(0.5)K_(0.5)TiO_(3))-0.07BaTiO_(3)ternary *** in-corporation of 0.25 mol%MnO_(2)enhances the d 33 by more than 40%,while T d remains almost unchanged(i.e.,d 33=181 pC/N,T d=184℃).X-ray diffraction(XRD)shows that an appropriate fraction of the small axis-ratio ferroelectric phase(pseudo-cubic,P c)coexists with the long-range ferroelectric phase(tetrag-onal,T)under this MnO_(2)*** force microscopy(PFM)has revealed a special domain configuration,namely large striped and layered macro domains embedded with small *** study provides a distinctive avenue to design BNT-based piezoelectric ceramics with high piezoelectric performance and temperature stability.

关键词： BNT-BKT-BT ceramics Mn doping Piezoelectric Depolarization temperature Phase structure

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Tuning the Magnetic Coupling of a Porphyrin with the Substrate through the Intramolecular Cyclization Reaction

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Chinese Physics Letters 2025年第3期42卷 186-196页

作者： Yixuan Gao Lei Tao Dongfei Wang Hui Guo Hui Chen State Key Laboratory for Advanced Metals and Materials University of Science and Technology BeijingBeijing 100083China Beijing National Center for Condensed Matter Physics and Institute of Physics Chinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100190China

One of the primary objectives in molecular nano-spintronics is to manipulate the electronic configurations of organic molecules with a d-electron center by suitable external ***,we demonstrate the tuning of the electronic configuration of tetrakis(pentafluorophenyl)porphyrin(FeF20TPP)molecules on the Au(111)surface through a thermally induced intramolecular quadrauplicate cyclization *** the reaction,the electronic configuration of a FeF20TPP molecule on the Au(111)surface changes from(d_(z)^(1)2d_(π)^(2))to(d_(z)^(2)2d_(π)^(2)).We attribute this change to significant difference in the adsorption height and variations in coupling between the orbitals of central metal atoms and the Au(111)*** further validate this mechanism,we substituted the central Fe ion with a Mn ion,predicting that an electronic configuration transition would not occur in MnF_(20)TPP and its ***-temperature scanning tunneling microscopy(STM)revealed that the FeF20TPP on Au(111)exhibits no Kondo resonance,while its cyclization product exhibits Kondo dip near the Fermi level(E_(F)).In contrast,both the MnF_(20)TPP and its product show pronounced Kondo dip at E_(F).Our work marks a significant step forward in controlling molecular electronic configuration through on-surface chemical reactions,paving the way for advanced molecular spintronics.

关键词： reaction surface Kondo

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