Article
Thermodynamics
Xilin Wang, Lu Liu, Chen Yang, Xinyu Dong, Xueming Yang
Summary: This study investigated the boiling of argon liquid films on heated solid metal copper and heated liquid metal gallium surfaces using molecular dynamics simulation. The effects of liquid film thickness and surface flexibility on boiling were analyzed. The results showed that a thinner liquid film could provide sufficient vaporization energy and promote rapid vaporization, while vapor cavity growth would tear the liquid film, enhancing boiling heat transfer. Comparatively, the generation and departure of vapor cavities on the surface of liquid metal increased surface fluctuation, facilitating heat transfer and leading to more intense boiling. This study contributes to the understanding of the microscopic mechanism of boiling heat transfer on liquid metal surfaces and provides insights for industrial applications.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Chemistry, Physical
Ekaterina Maximova, Eugene B. Postnikov, Anastasia Lavrova, Vladimir Farafonov, Dmitry Nerukh
Summary: In this study, the dissociation of ligand isoniazid from a protein catalase was investigated using MD simulations, with a novel method proposed to extrapolate dissociation times to the zero-force limit for comparison with experimental values. The calculated dissociation time was found to quantitatively match the experimental value, despite the extrapolation over multiple orders of magnitude in time.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Mechanics
Wen Li, Jingxin Wang, Chuling Zhu, Linlin Tian, Ning Zhao
Summary: The impact of microscale water droplets on a solid superhydrophobic surface was numerically investigated. The study found that the maximum spreading parameter increases with ambient temperature for droplets impacting with constant velocity and diameter. As Weber and Reynolds numbers increase, the impact transitions into a doughnut-breakup regime, forming a toroidal shape and central cavity.
Article
Physics, Applied
L. Soulard, Th. Carrard, O. Durand
Summary: This article combines theoretical analysis and molecular dynamics simulations to explore the complex processes of drop impact on a solid surface. Simple formulas for calculating the velocity and orientation of the jet are established, and criteria for the appearance of the jet are proposed.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Physics, Applied
O. Politano, F. Baras
Summary: Thermocapillary convection was investigated in a nanoscale metallic system of pure Ni using molecular dynamics. The study focused on the influence of a heat flux on the liquid metal, which led to the development of counter-rotating convection cells due to the gradient of surface tension along the interface. Parameters such as Prandtl, Marangoni, and Peclet numbers were used to interpret the results and demonstrate the effects of laser power and system size on pool shape and flow characteristics.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Multidisciplinary Sciences
Heng Zhang, Hongjian Ni
Summary: Solid phase is an important component of drilling fluid, but a high solid content can lead to decreased rate of penetration and waste of energy. This paper presents a new near-bit hydrocyclone (NBHC) for solid-liquid separation based on hydrocyclone technology. The NBHC can separate solids, especially plugging particles, from the drilling fluid, reducing the solid content that flows into the bit and improving the rock-breaking environment and rate of penetration. Simulation results show that the NBHC has a strong solid separation ability, with a mass separation efficiency of 79.30%. The study also analyzes the effects of various parameters on the separation efficiency and pressure drop of the NBHC.
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
(2022)
Article
Physics, Applied
Lin Liu, Li Wang, Lingkang Wu, Baoqin Fu, Jing Li, Yujie Zhao, Ben Xu, Hao Wang
Summary: In this study, two Ni models of crystal-melt coexistence systems were created based on a basic crystal-melt interface kinetic equation. Three different methods were used to calculate the interface stiffness, interface free energy, and anisotropy parameters, and the results were found to be in good agreement. Additionally, the calculated interface free energies matched well with experimental and existing simulation values.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Mechanics
Alexander Bussmann, Farbod Riahi, Bilal Goekce, Stefan Adami, Stephan Barcikowski, Nikolaus A. Adams
Summary: This study investigates the dynamics of a single cavitation bubble near a horizontal wall during expansion and collapse using a sharp-interface level-set method. A finite-volume formulation with low-dissipation high-order reconstruction schemes is utilized, considering viscosity and surface tension. The simulations are conducted in three-dimensional axi-symmetric space and cover a wide range of initial bubble wall standoff distances. The focus is primarily on the near-wall region.
Article
Engineering, Marine
Trong-Nguyen Duy, Thanh-Hoang Phan, Quang-Thai Nguyen, Seong-Ho Park, Warn-Gyu Park
Summary: This study investigates bubble dynamics with highly nonlinear interactions between an oscillating bubble and gas-liquid interface in the vicinity of a rigid wall with a gas-entrapping hole through numerical simulations. The simulations show that the gas entrapped inside the hole significantly affects the formation and redirection of the liquid jet, as well as the dynamics of the cavitation bubble.
Article
Multidisciplinary Sciences
Justus Bohn, Ting Shan Luk, Craig Tollerton, Sam W. Hutchings, Igal Brener, Simon Horsley, William L. Barnes, Euan Hendry
Summary: The study focuses on the pump-dependent properties of plasmon resonance in the ENZ region of indium tin oxide (ITO) thin film, demonstrating a thermal switching mechanism and highlighting a previously unisolated two-beam coupling contribution in ENZ nonlinear optics research.
NATURE COMMUNICATIONS
(2021)
Article
Multidisciplinary Sciences
Bhupesh Kumar, Ran Homri, Patrick Sebbah
Summary: A two-dimensional solid-state random laser emitting in the visible is demonstrated by controlling the arrangement of air-holes in a dye-doped polymer film. The laser emission can be tuned by adjusting scatterer density and pump area. The spatial coherence of the laser can be controlled by varying pump area. This 2D random laser provides a compact on-chip tunable laser source and a platform for studying non-Hermitian photonics in the visible.
SCIENTIFIC REPORTS
(2023)
Article
Engineering, Chemical
Yangfan Song, Zi Liu, Hongwei Chen, Lou Zhu, Xiongwei Xu, Qi Yu, Wenwen Hao
Summary: The study introduces the sinusoidal pulsation velocity to enhance the relative velocity and mass transfer efficiency between liquid and solids phases, with numerical simulations and experimental data supporting its effectiveness.
Article
Chemistry, Multidisciplinary
Ik-Hyeon Choi, Eunji Kim, Yung-Soo Jo, Jeong-Won Hong, Junghwan Sung, Jeongsuk Seo, Byung Gon Kim, Jun -ho Park, Yoo-Jin Lee, Yoon-Cheol Ha, Doohun Kim, Jin Hong Lee, Jun -Woo Park
Summary: All-solid-state lithium batteries (ASSLBs) using solid electrolytes (SEs) have advantageous properties and have attracted significant interest. Among all SEs, argyrodites like Li6PS5Cl (LPSCl) are promising candidates for ASSLBs. However, conventional ball-milling methods for preparation are not ideal for large-scale production, and solution-based methods suffer from poor ionic conductivity. In this study, we developed a scalable method to prepare LPSCl superionic SEs from a liquid phase, which improved the ionic conductivity. Electrochemical evaluation of ASSLBs with the prepared SEs showed promising results.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2023)
Article
Mechanics
Brendan Keith, Ustim Khristenko, Barbara Wohlmuth
Summary: This paper introduces a class of turbulence models based on fractional partial differential equations with stochastic loads, where solutions are incompressible velocity fields with Gaussian distributions. Interaction between turbulence and solid walls is achieved through various boundary conditions, allowing flexibility in simulating near-wall statistics. Two simple physical applications are emphasized, including the reproduction of fully developed shear-free and uniform shear boundary layer turbulence, with the former validated using experimental data. Additionally, the paper discusses the generation of inhomogeneous synthetic turbulence inlet boundary conditions, inspired by contemporary numerical wind tunnel simulations, as well as calibration of model parameters and efficient numerical methods.
JOURNAL OF FLUID MECHANICS
(2021)
Article
Engineering, Environmental
Juling Li, Juanhua Tian, Yingtao Gao, Rongrong Qin, Hemu Pi, Mengjie Li, Peng Yang
Summary: This study developed a bio-safe superhydrophobic coating to repel water adsorption, food and blood adherence, with strong interfacial stability and good repellence to various liquids. By using natural materials and micro-/nano-topography, the coating effectively resists the adhesion of liquid foods and biofluids, enhancing the water repellence of packaging materials. The amyloid-like protein assembly plays a crucial role in preparing the all-natural green interfacial coating for robust repellence of water, edible liquids and blood.
CHEMICAL ENGINEERING JOURNAL
(2021)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)