Article
Engineering, Civil
Daniel Smith
Summary: The analysis of AIS vessel call records coupled with port volumes and vessel schedules enhances our understanding of container vessel dwell times, showing a strong association with expected cargo volume and the importance of vessel schedules in determining dwell time. Seasonality also plays a role in influencing container vessel dwell time, along with the complex impact of weather conditions and cargo peaks on the outcomes. Promising future research directions involve merging AIS vessel call records with other data sets, although accessibility may be a challenge.
TRANSPORTATION RESEARCH RECORD
(2021)
Article
Chemistry, Physical
Xueyin Yang, Xuemei Sun, Shuqiong Xu, Hongjin Fu, Yunfang Li
Summary: This study investigates the helical insertion behavior of poly(para-phenylene) chains into confined cylindrical slits constructed by carbon nanotubes of different diameters using molecular dynamics simulations. The results provide insights into the conformational behavior of polymers in confined environments.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Engineering, Civil
Anirudh Saboo, Manish Kumar
Summary: This study investigates a base-supported partially-filled fluid-shell system representing the pressure vessel of a fast reactor. The shell, consisting of two cylindrical parts and a conical part, is characterized using Donnell's theory, while the fluid is modeled using a velocity potential approach. The energy functional obtained from compatibility and interface conditions is minimized to determine natural frequencies. Parametric studies show that the vibration frequencies of the fluid-shell system (bulging frequencies) are similar to the shell-only vibration frequencies when only the lowermost part is filled. Vibration frequencies of the free fluid surface (sloshing frequencies) are not significantly affected by fluid height when most of the vessel is filled. The study does not consider the coupling between bulging and sloshing modes, which may need to be considered for a completely-filled vessel with a large base radius.
THIN-WALLED STRUCTURES
(2023)
Article
Mathematics, Applied
A. M. Ismaeel, M. A. Mansour, F. S. Ibrahim, F. M. Hady
Summary: In this study, a mathematical model was introduced to simulate heat and nanoparticle transport in tissue, taking into account the influence of vessel pore size on heat transfer and the impact of the thermophoresis parameter on nanoparticle transport in tissue.
APPLIED MATHEMATICS AND COMPUTATION
(2022)
Article
Physics, Multidisciplinary
Aldo Ledesma-Duran, J. Munguia-Valadez, J. Antonio Moreno-Razo, S. Hernandez, I Santamaria-Holek
Summary: The study investigates the diffusion behavior of interacting particles on a sphere's surface, revealing multiple stages influenced by crowding that eventually lead to saturation. By utilizing irreversible thermodynamics theory, the research indicates that the saturation behavior is a result of the existence of an entropic potential limiting the number of accessible states for the particles.
FRONTIERS IN PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Simone Pezzotti, Federico Sebastiani, Eliane P. van Dam, Sashary Ramos, Valeria Conti Nibali, Gerhard Schwaab, Martina Havenith
Summary: Hydration free energies are determined by the delicate balance between hydrophobic and hydrophilic interactions. A spectroscopic approach using THz spectroscopy allows direct access to the contributions of cavity formation and hydrophilic interactions, and enables the separate determination of the thermodynamic effects of hydrophobic and hydrophilic interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Yoshifumi Hashikawa, Yasujiro Murata
Summary: This study investigates the mechanism of C2-insertion into a fullerene orifice in a carbon network. The C2-embedded open-[60]fullerene has an enlarged orifice from an octagon to a decagon, accompanied by notable expansion of the inner space as demonstrated by the dynamic motion of the incarcerated H2O molecule.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Jamie A. Cadge, Paul J. Gates, John F. Bower, Christopher A. Russell
Summary: This research reports a newly discovered gold(III) metallafluorene complex that can be used for the synthesis of stable 9-fluorenone products through migratory insertion of CO. This finding expands the potential of using gold chemistry for product synthesis.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Engineering, Civil
Faizan Ul Haq Mir, Kaivalya M. Lal, Andrew S. Whittaker, Michael C. Constantinou
Summary: This study reports a numerical model capable of generating robust estimates of isolation-system and fluid-structure responses under multidirectional, high-intensity shaking, and validates the model through experimental results. The numerical model shows excellent agreement with experimental data, and has broad applicability to base-isolated, fluid-filled vessels in various industries.
EARTHQUAKE ENGINEERING & STRUCTURAL DYNAMICS
(2022)
Article
Mechanics
A. T. Skvortsov, L. Dagdug, A. M. Berezhkovskii, S. M. Bezrukov
Summary: This study investigates the flow of an ideal fluid in a cylindrical tube with a blocking object. The blockage effect is quantified by a lump parameter called the blockage coefficient, which takes into account the shape and size of the object. Analytical results for the blockage coefficient of a cylindrical object are currently known only in three limiting cases. We propose a simple analytical expression that provides the blockage coefficient for cylindrical blockers of arbitrary length and radius, which converges to the known asymptotic results in the corresponding limits.
Article
Materials Science, Multidisciplinary
Chinomso Nwosu, Bryan Coughlin
Summary: We propose a lattice model to explain the origin of repulsive potential between interacting particles. The model suggests that the decrease in entropy of the system is due to the vanishing probability of finding two ions confined to a unit volume in a hypothetical lattice as the interatomic distance approaches the incompressible size of the particles. The lattice energy, expressed in terms of known physical constants, obtained from the derivative equation of the chemical potential shows good agreement with the Born-Haber lattice energy. It is shown that both the inverse power-law repulsive potential and the hard sphere repulsive potential are limiting cases of the entropic repulsion in this new model.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Acoustics
John A. Fawcett
Summary: This paper examines the scattering from a fluid-filled infinite cylinder with various smaller inclusions inside. Monte Carlo simulations are used to compute the average coherent field scattered from the cylinder and compared with results using an effective sound speed. An original formula for the effective sound speed is derived, and the backscattered spectra for a single realization of inclusions are compared with coherent fields predicted by effective medium theory.
JOURNAL OF THE ACOUSTICAL SOCIETY OF AMERICA
(2021)
Article
Chemistry, Physical
Chunhong Long, Moises Ernesto Romero, Liqiang Dai, Jin Yu
Summary: This study used alchemical all-atom simulations to investigate the binding free energies between the nucleotide analogue RTP and natural substrate ATP in the active site of SARS-CoV-2 RdRp. The results showed that ATP was more stable in the closed active site, while RTP was more stabilized in both the insertion and initial binding states. These findings highlight the importance of both energetic stabilization and substrate flexibilities in antiviral nucleotide analogue design.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Thi Vo, Sharon C. Glotzer
Summary: Entropy can self-assemble hard nanoparticles into colloidal crystals with structures similar to atomic and molecular crystals. A first-principles theory is proposed to describe the directional entropic forces between hard shapes by calculating and minimizing the excluded volume. The theory successfully predicts the thermodynamically preferred structures for different families of hard polyhedra.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Multidisciplinary
Iwao Teraoka, Natalie Huiyi Luo
Summary: A method called cyclic epipedography is proposed to monitor wetting characteristics of a microsphere on a stem in liquid. By analyzing still images of videos taken with a microscope, the contact angle at different stages can be estimated. Different surface treatments result in varying Janus characteristics on the microsphere surface.
Article
Chemistry, Physical
Ken-Ichi Amano, Eisuke Tanaka, Kazuya Kobayashi, Hiroshi Onishi, Naoya Nishi, Tetsuo Sakka
Article
Chemistry, Multidisciplinary
Ken-ichi Amano, Mitsuhiro Iwaki, Kota Hashimoto, Kazuhiro Fukami, Naoya Nishi, Ohgi Takahashi, Tetsuo Sakka
Article
Chemistry, Multidisciplinary
Keisuke Miyazawa, Naritaka Kobayashi, Matthew Watkins, Alexander L. Shluger, Ken-ichi Amano, Takeshi Fukuma
Article
Chemistry, Physical
Ken-ichi Amano, Yunfeng Liang, Keisuke Miyazawa, Kazuya Kobayashi, Kota Hashimoto, Kazuhiro Fukami, Naoya Nishi, Tetsuo Sakka, Hiroshi Onishi, Takeshi Fukuma
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2016)
Article
Chemistry, Physical
Ken-ichi Amano, Yasuyuki Yokota, Takashi Ichii, Norio Yoshida, Naoya Nishi, Seiji Katakura, Akihito Imanishi, Ken-ichi Fukui, Tetsuo Sakka
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Article
Chemistry, Physical
Ken-ichi Amano, Taira Ishihara, Kota Hashimoto, Naoyuki Ishida, Kazuhiro Fukami, Naoya Nishi, Tetsuo Sakka
JOURNAL OF PHYSICAL CHEMISTRY B
(2018)
Article
Chemistry, Physical
Seiji Katakura, Naoya Nishi, Kazuya Kobayashi, Ken-ichi Amano, Tetsuo Sakka
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Article
Chemistry, Physical
Satoshi Furukawa, Ken-ichi Amano, Taira Ishihara, Kota Hashimoto, Naoya Nishi, Hiroshi Onishi, Tetsuo Sakka
CHEMICAL PHYSICS LETTERS
(2019)
Article
Chemistry, Physical
Seiji Katakura, Naoya Nishi, Kazuya Kobayashi, Ken-ichi Amano, Tetsuo Sakka
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Seiji Katakura, Ken-ichi Amano, Tetsuo Sakka, Wei Bu, Binhua Lin, Mark L. Schlossman, Naoya Nishi
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Article
Chemistry, Physical
Kota Hashimoto, Ken-ichi Amano, Naoya Nishi, Tetsuo Sakka
CHEMICAL PHYSICS LETTERS
(2020)
Article
Chemistry, Multidisciplinary
Shota Inoguchi, Kazuhiro Fukami, Ken-ichi Amano, Atsushi Kitada, Kuniaki Murase
Article
Chemistry, Physical
Kota Hashimoto, Ken-ichi Amano, Naoya Nishi, Hiroshi Onishi, Tetsuo Sakka
Summary: The study used atomic force microscopy to investigate the interactions between solvents and solid surfaces, evaluating the effects of probes and parameters on the experimental results through force curve calculations. The solvophilicity of the probe had a greater impact on the force curves compared to the substrate solvophilicity, with the number density distribution used for evaluation. The derivative of the force curve with respect to surface separation reflected the density distribution better than the force curve itself, and solvophobic probes were found to be more effective in reflecting the distribution.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Ken-ichi Amano, Satoshi Furukawa, Yuto Kubo, Yuka Nakamura, Rina Ishii, Ayane Tanase, Masahiro Maebayashi, Tomohiko Hayashi, Naoya Nishi, Tetsuo Sakka
Summary: In this study, the physical adsorption of colloidal particles on a flat wall was calculated using the integral equation theory. It was found that small particles are more easily adsorbed, which is contrary to traditional theories. Theoretical analysis revealed that this reversal phenomenon originates from the nonadditivities of the particle sizes. A method to analyze the size nonadditivity hidden in model pair potentials was invented based on the knowledge obtained from this study.
Article
Chemistry, Physical
Seiji Katakura, Naoya Nishi, Kazuya Kobayashi, Ken-ichi Amano, Tetsuo Sakka
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
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)
