Article
Electrochemistry
Anastasios I. Sourpis, Nancy C. Forero-Martinez, Friederike Schmid
Summary: In this study, the effect of macroscopic electric fields on the structure of water/acetonitrile mixtures was investigated using molecular dynamics simulations. It was found that the electric field caused a change in the relative orientations of neighboring acetonitrile molecules, while the hydrogen bond network remained stable. Comparison of different acetonitrile force fields showed that the Kowsari and Tohidifar's force field performed the best. Furthermore, analysis of the hydrogen bond network proved to be a useful tool in studying the formation and structure of water nanodomains in water/acetonitrile mixtures.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Oliver T. Unke, Stefan Chmiela, Michael Gastegger, Kristof T. Schuett, Huziel E. Sauceda, Klaus-Robert Mueller
Summary: SpookyNet is a deep neural network that addresses the issue of electronic degrees of freedom and nonlocality typically ignored in machine-learned force fields. By incorporating chemically meaningful inductive biases and analytical corrections into the network architecture, SpookyNet can improve performance in quantum chemistry and fill important gaps in machine learning models.
NATURE COMMUNICATIONS
(2021)
Article
Polymer Science
Yaguang Sun, Kaiwei Wan, Wenhui Shen, Jianxin He, Tong Zhou, Hui Wang, Hua Yang, Xinghua Shi
Summary: Recycling and reprocessing of conventional thermosetting polymers have gained attention due to environmental concerns. This study focuses on covalent adaptable networks (CANs) which incorporate functional groups capable of reversible exchange reactions into polymer networks, altering the topology arrangement and achieving stress relaxation. The researchers developed a machine-learning force field to describe the exchange reactions of polyimine CANs and provided insights into reaction mechanisms and energy profiles through enhanced sampling methods.
Article
Chemistry, Physical
Andras Baranyai
Summary: This paper discusses the properties of alkali and halide ions in molecular simulation and presents a set of potentials to estimate their internal energy, density, and melting temperature. The ions have non-polarizable Gaussian charges with r(-6) attraction and exponential repulsion. The results and the difficulties of the process are discussed.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Review
Chemistry, Multidisciplinary
Oliver T. Unke, Stefan Chmiela, Huziel E. Sauceda, Michael Gastegger, Igor Poltaysky, Kristof T. Schuett, Alexandre Tkatchenko, Klaus-Robert Mueller
Summary: The use of machine learning in computational chemistry has led to significant advancements, particularly in the development of machine learning-based force fields to bridge the gap between accuracy and efficiency. The key concept is to learn the statistical relations between chemical structure and potential energy, without preconceived notions of fixed bonds. Challenges remain for the next generation of machine learning force fields.
Article
Multidisciplinary Sciences
Cillian Cockrell, Kostya Trachenko
Summary: This article presents the double universality observed in matter above the critical point, including the transition between liquid and gas states and its operation in various supercritical fluids. This research provides theoretical guidance for improved deployment of supercritical fluids in environmental applications.
Article
Multidisciplinary Sciences
Yaolong Zhang, Bin Jiang
Summary: This study proposes a universal field-induced recursively embedded atom neural network (FIREANN) model that incorporates the effects of external fields on chemical structure and reactivity into machine learning models, demonstrating its potential for efficient first-principles modeling of complicated systems.
NATURE COMMUNICATIONS
(2023)
Article
Biochemistry & Molecular Biology
Hooman Hadidi, Reza Kamali
Summary: In this study, non-equilibrium molecular dynamics simulations were used to investigate the effects of external electric fields on the gating mechanism and water permeability of human aquaporin-2 (AQP2). The results showed that different directions of the electric field can lead to varied conformations of the selectivity filter region in AQP2, affecting water molecule translocation and permeability.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Physical
Alia Mejri, Kamel Mazouzi, Guillaume Herlem, Fabien Picaud, Theo Hennequin, John Palmeri, Manoel Manghi
Summary: Ultra-efficient transport of water and ions at the nanoscale is studied through molecular dynamics simulations. Carbon nanotubes are used as nanofluidic devices, and the transport of solvated ions inside the nanotubes is found to be dependent on the geometric parameters of the carbon structure and the water models used.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Lujuan Li, Qianqian Cao, Hao Liu, Xin Qiao
Summary: The study investigates the effects of electric field strength and ionic concentration on the electrocoalescence behavior of droplets through molecular dynamics simulations. It is found that the coalescence process is similar regardless of the ionic concentration of the salty droplet when the electric field strength is less than the critical value. However, at a stronger electric field than the critical field, the coalescence behavior exhibits dependence on the ionic concentration.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Shubo Fei, Wei-Lun Hsu, Jean-Jacques Delaunay, Hirofumi Daiguji
Summary: Molecular dynamics simulations were conducted to analyze the kinetic properties of water molecules confined in MIL-101(Cr) metal-organic frameworks at 298.15 K under different vapor pressures. The terahertz frequency-domain spectra (THz-FDS) of water revealed that the dominant motions of water molecules in MIL-101(Cr) can be categorized into three types: low-frequency translational motion, medium-frequency vibrational motion, and high-frequency vibrational motion. The interactions between different types of water molecules affect the THz-FDS, and the self-diffusion coefficient and velocity auto-correlation function were calculated to clarify the adsorption state of the water confined in MIL-101(Cr).
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Shiwen Wu, Zhihao Xu, Siyu Tian, Tengfei Luo, Guoping Xiong
Summary: This study uses molecular dynamics simulations to investigate the mechanisms of enhanced water evaporation under spatially gradient electric fields. The findings indicate that the accelerated rotational motion of water molecules under spatially gradient electric fields leads to an increase in temperature, resulting in enhanced evaporation rate.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Thermodynamics
Mingdong Ju, Bin Li, Wei Xiang, Zhentao Wang, Junfeng Wang
Summary: The electro-deformation and breakup dynamics of nanoparticle-laden droplets under electric fields were investigated using molecular dynamics simulations. It was found that SiO2 nanoparticles can stabilize the droplets and improve their stability. The droplet stability is higher under alternating current fields compared to direct current fields, and increasing the AC frequency enhances stability. These findings are valuable for optimizing the design of compact and efficient oil-water separators.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Biochemical Research Methods
Sohni Singh Jain, Abishek Suresh, Elena Pirogova
Summary: The study utilized Molecular Dynamics (MD) simulation to investigate conformational changes of the M-1 conotoxin protein under different oscillating electric fields. Results showed that the electric field strength of 4.7e(-8) V/nm significantly altered the conformation, while the field strength of 2e(-9) V/nm had no effect on the conformation.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Multidisciplinary Sciences
Peng-Kai Kao, Bryan J. VanSaders, Sharon C. Glotzer, Michael J. Solomon
Summary: This research demonstrates that cyclically applied electric fields can improve the quality of colloidal crystals by annealing local disorder. The optimal off-duration for maximum annealing is found to be approximately half of the characteristic melting half lifetime of the crystalline phase. Local six-fold bond orientational order grows more rapidly than global scattering peaks, indicating that local restructuring leads to global annealing.
SCIENTIFIC REPORTS
(2021)
Article
Multidisciplinary Sciences
Liujun Xu, Jinrong Liu, Peng Jin, Guoqiang Xu, Jiaxin Li, Xiaoping Ouyang, Ying Li, Cheng-Wei Qiu, Jiping Huang
Summary: The curved space-time produced by black holes leads to the intriguing trapping effect. So far, metadevices have enabled analogous black holes to trap light or sound in laboratory spacetime. However, trapping heat in a conductive environment is still challenging because diffusive behaviors are directionless.
NATIONAL SCIENCE REVIEW
(2023)
Article
Physics, Multidisciplinary
X. C. Zhou, W. Y. Lin, F. B. Yang, X. D. Zhou, J. Shen, J. P. Huang
Summary: Recent research discovered a hysteresis phenomenon in the electric conductance during the metal-insulator transition in the vanadium trioxide system. An effective medium theory was developed to predict the relationships between the conductance and the phase ratio. The theory explained the hysteresis as a result of the hybrid impacts of phase symmetry and spatial distribution asymmetry. The predicted relationships were consistent with experimental results, demonstrating the asymmetrical dynamic behaviors during the warming and cooling processes.
Article
Multidisciplinary Sciences
Peng Jin, Jinrong Liu, Liujun Xu, Jun Wang, Xiaoping Ouyang, Jian-Hua Jiang, Jiping Huang
Summary: Thermal metamaterials provide rich control of heat transport by breaking the Onsager reciprocity and introducing thermal convection, leading to a regime beyond effective heat conduction. A continuous switch from thermal cloaking to thermal concentration is demonstrated in a liquid-solid hybrid thermal metamaterial with external tuning. This switch is achieved by tuning the liquid flow, resulting in a topology transition in the virtual space of the thermotic transformation. These findings illustrate the extraordinary heat transport in complex multicomponent thermal metamaterials and pave the way toward an unprecedented regime of heat manipulation.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Physics, Applied
Zeren Zhang, Fubao Yang, Jiping Huang
Summary: By utilizing transformation-invariant metamaterials, intelligent chameleon-like metashells for mass diffusion are proposed, which automatically change their efficient parameters to adapt to environmental change and cost no energy. Moreover, an irregular-shaped chameleon-like concentrator and a circular chameleon-like rotator are designed. Experimental suggestions combined with layered structure devices are provided to validate the proposal. This study may inspire the intelligentization of mass-diffusion metamaterials in electronics and plasma physics.
PHYSICAL REVIEW APPLIED
(2023)
Article
Physics, Multidisciplinary
Chuan-Xin Zhang, Tian-Jiao Li, Liu-Jun Xu, Ji-Ping Huang
Summary: Accurate and fast prediction of thermal radiation properties is crucial for material applications. However, existing models do not account for deviations caused by volcanic eruptions, pollution, and human activities that exacerbate dust production in water droplets. This study investigates the influence of dust particles on light transmission and energy distribution in water droplets, highlighting the significant role of dust particles in thermal radiation and providing insights into electromagnetic properties. This research emphasizes the importance of accounting for dust particles in atmospheric models and their potential impact on radiative balance.
CHINESE PHYSICS LETTERS
(2023)
Article
Thermodynamics
Min Lei, Chaoran Jiang, Fubao Yang, Jun Wang, Jiping Huang
Summary: In this study, a novel programmable all-thermal encoding strategy is proposed, which utilizes macroscopic conductive heat for digital encoding under purely thermal fields. Switchable cloak-concentrator metadevices are used to distinguish and modulate binary signals, and temperature-responsive phase change materials are employed to make the encoding operation programmable. This scheme presents a practical paradigm for all-thermal logical metadevices and opens up new avenues for implementing modern information technologies in ubiquitous diffusion systems.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Physics, Multidisciplinary
Yanshuang Chen, Zefang Ye, Kexin Wang, Jiping Huang, Hua Tong, Yuliang Jin, Ke Chen, Hajime Tanaka, Peng Tan
Summary: Glasses can relax internally even when their structure is frozen. In a two-dimensional glass former, non-constrained bonds survive the freezing of structural relaxation, leading to persistent internal relaxation. This study directly visualizes the internal relaxations in a glass through observations of a mechanically driven granular system, revealing the emergence of slow beta relaxation as the structure relaxation freezes.
Article
Physics, Applied
Fubao Yang, Peng Jin, Min Lei, Gaole Dai, Jun Wang, Jiping Huang
Summary: The proposed space-time-coding electromagnetic metasurface introduces the temporal dimension into artificial structure design, expanding its digital application in information processing. However, the absence of temporal dimension in thermal digital metamaterial limits the synergetic modulation of thermal signal in time and space. This study introduces temporal modulation into existing spatially variable thermal coding structures and proposes a space-time thermal binary coding scheme, demonstrating a practical strategy for thermal binary coding and providing a prototype for spatiotemporal regulation of thermal signal.
PHYSICAL REVIEW APPLIED
(2023)
Article
Materials Science, Multidisciplinary
Min Lei, Liujun Xu, Jiping Huang
Summary: Emerging multiphysics metamaterials face limitations in functionality and tunability due to fixed multiphysics functionality and challenging continuous tunability. To overcome these, spatiotemporal multiphysics metamaterials are proposed, enabling multiple functions for each physical field and continuous switching. Rotatable checkerboard structures with different rotation times, material composition, and geometric shapes have been developed to allow for flexible function switching. The results offer a promising platform for adaptive and intelligent multiphysics field manipulation.
MATERIALS TODAY PHYSICS
(2023)
Review
Physics, Applied
Zeren Zhang, Liujun Xu, Teng Qu, Min Lei, Zhi-Kang Lin, Xiaoping Ouyang, Jian-Hua Jiang, Jiping Huang
Summary: This review introduces the principles, materials advances, and applications of metamaterials that modulate the diffusion of heat, particles, and plasmas. It discusses the use of the transformation principle and metamaterials to control diffusion, going beyond the conventional scope of metamaterials. Future directions include research into topological diffusion and machine-learning-assisted materials design.
NATURE REVIEWS PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Peng Jin, Liujun Xu, Guoqiang Xu, Jiaxin Li, Cheng-Wei Qiu, Jiping Huang
Summary: Heat-enhanced thermal diffusion metamaterials powered by deep learning enable automatic temperature sensing and adjustment with high tunability and stable thermal performance.
ADVANCED MATERIALS
(2023)
Article
Multidisciplinary Sciences
Liujun Xu, Jinrong Liu, Guoqiang Xu, Jiping Huang, Cheng- Wei Qiu
Summary: In an active thermal lattice composed of a stationary solid matrix and rotating solid particles, giant thermal chirality is generated by breaking the Onsager reciprocity relation through rotation, which is about two orders of magnitude larger than ever reported. Anisotropic thermal chirality is achieved by breaking the rotation invariance of the active lattice, bringing effective thermal conductivity to a region unreachable by the thermal Hall effect.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Multidisciplinary Sciences
Xinchen Zhou, Xiang Xu, Jiping Huang
Summary: The study presents an adaptive multi-temperature control system using liquid-solid phase transitions for effective thermal management. By leveraging the properties of specific materials, a multi-temperature maintenance container was created, and temperature variations were successfully controlled within a range of only 0.14-2.05%, offering a practical solution for reliable transportation of goods.
NATURE COMMUNICATIONS
(2023)
Article
Engineering, Mechanical
Pengfei Zhuang, Jiping Huang
Summary: Thermal metamaterials based on transformation theory can precisely control heat flow and electric current by manipulating the spatial distributions of material parameters. This study presents a dual-function metamaterial that can simultaneously concentrate (or cloak) and rotate the thermoelectric (TE) field. The proposed control methods, including a temperature-switching TE rotating concentrator cloak and an electrically controlled TE rotating concentrator, enable precise manipulation of the TE field. The theoretical predictions and finite-element simulations show good agreement, providing a unified framework for manipulating the direction and density of the TE field and contributing to the study of thermal management.
INTERNATIONAL JOURNAL OF MECHANICAL SYSTEM DYNAMICS
(2023)
Article
Physics, Fluids & Plasmas
Haohan Tan, Yuguang Qiu, Liujun Xu, Jiping Huang
Summary: Thermal conduction force plays an important role in various fields, but regulating its effect is challenging due to two restrictions. This study demonstrates that thermal conduction force can exist unexpectedly at a zero average temperature gradient in dielectric crystals. The force direction can be highly tunable, providing valuable insights into thermal conduction force and potential applications in manipulating local thermal conductivity.
