Article
Thermodynamics
Qiang Li, Qian Wang, Jiansheng Zhang, Weiliang Wang, Jizhen Liu
Summary: The thermal conduction behavior of a five-element synthetic slag system was systematically studied, revealing the existence of a transition temperature T-ct. Different trends of thermal conductivity were observed before and after the transition temperature, which is important for understanding the thermal conduction behavior of slag materials.
Article
Chemistry, Physical
Juan Antonio Gonzalez
Summary: Mixtures of cyclic molecules A and n-alkanes were investigated using various thermodynamic parameters. The mixtures exhibited dominant dispersive interactions and the enthalpy values increased with the number of carbon atoms in the n-alkane, indicating weaker A-A interactions with longer n-alkanes. Shorter n-alkanes and bicyclic compounds showed large negative volume values, implying significant structural effects. The disruption of orientational order of longer n-alkanes by A molecules increased the internal energy values. The behavior of different systems was described by the Flory model and DISQUAC using specific parameters. (c) 2023 Elsevier B.V. All rights reserved.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Materials Science, Multidisciplinary
Zheyong Fan, Zezhu Zeng, Cunzhi Zhang, Yanzhou Wang, Keke Song, Haikuan Dong, Yue Chen, Tapio Ala Nissila
Summary: In this research, a neuroevolution-potential framework for generating neural network-based machine-learning potentials trained with an evolutionary strategy is developed. The atomic environment descriptor is constructed using Chebyshev and Legendre polynomials. The NEP method, implemented in GPUMD package, achieves high computational speed and provides per-atom heat current information.
Article
Chemistry, Physical
Fenhong Song, Lingyu Liu, Yuchen Wang, Jing Fan, Xiran Zhao
Summary: Carbonate is a promising material for heat storage in solar energy systems due to its advantageous properties. This study investigates the thermophysical properties of binary molten carbonate mixtures through molecular dynamics simulations and explores the effects of temperature and components from a microscopic perspective. The results show that temperature has a significant influence on the thermophysical properties of the alkali co-anion carbonate system.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Thermodynamics
Yoshitaka Ueki, Yukihiro Yamamoto, Taku Ohara, Masahiko Shibahara
Summary: This study investigates the energy transport mechanism of nanofluids by decomposing the effective thermal conductivity and focuses on the influence of liquid layering around nanoparticles. The results show that the local effective thermal conductivity of the nearest adsorption layer increases with improved nanoparticle wettability, but there is an upper limit. The local effective thermal conductivity of the liquid, excluding the adsorption layers, also increases with improved nanoparticle wettability, but the main contribution to the overall effective thermal conductivity comes from the change in the local effective thermal conductivity of the liquid, except for the adsorption layers.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Thermodynamics
Chathura J. Kankanamge, Frances D. Lenahan, Tobias Klein, Andreas P. Froba
Summary: This study characterizes binary mixtures of a liquid with a dissolved gas by determining their dynamic viscosity and interfacial tension using equilibrium molecular dynamics simulations. The results show that the molecular characteristics of the dissolved gas strongly impact the thermophysical properties, and the molecular characteristics of the solvent also influence the interfacial tension and viscosity.
INTERNATIONAL JOURNAL OF THERMOPHYSICS
(2022)
Article
Chemistry, Physical
Hang Yuan, Zhanjun Wang, Yanyun Zhang, Cong Wang
Summary: Partially substituting MnO with MgO shows potential in improving the overall performance of SiO2-MnO-MgO-B2O3 fluxes for submerged arc welding. However, challenges remain in terms of structural and physical property variations due to limitations in experimental techniques. This study investigates the flux structure and thermophysical properties through molecular dynamics simulations, revealing the depolymerization of the bulk network and decreased viscosity and thermal conductivity when MgO is replaced by MnO. The findings also shed light on the interaction between MnO and MgO in the flux structure and provide insights into the underlying molecular mechanisms.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Physics, Applied
Jixiong He, Jun Liu
Summary: This study investigates the effects of anharmonicity on phonon transport in strongly anharmonic crystals at finite temperatures and proposes a more robust fitting strategy, SSFM, to extract phonon lifetimes. SSFM alleviates the need for accurate temperature-dependent eigenvectors, making it suitable for analyzing strongly anharmonic crystals at high temperatures.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
Pablo Martinez-Crespo, Martin Otero-Lema, Oscar Cabeza, Hadrian Montes-Campos, Luis M. Varela
Summary: In this study, classical Molecular Dynamics and ab initio Density Functional Theory simulations were used to investigate the structure and single particle dynamics of ternary mixtures. The coordination numbers and electrical conductivities of different mixtures were calculated, and the differences between mixtures with protic and aprotic ionic liquids were analyzed, along with solvation and charge transport mechanisms.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Multidisciplinary Sciences
R. Tucker Sprenkle, L. G. Silvestri, M. S. Murillo, S. D. Bergeson
Summary: This study validates the assumptions and capabilities of simulations for ion-ion temperature relaxation in strongly coupled Coulomb systems, and invalidates theoretical models in this regime.
NATURE COMMUNICATIONS
(2022)
Article
Polymer Science
Victor M. Nazarychev, Sergey V. Lyulin
Summary: In recent decades, there has been a growing interest in improving the thermal conductivity of polymers for the development of new thermal interface materials (TIM) for electronic and electrical devices. In this study, the effects of uniaxial deformation on the thermal conductivity of thermoplastic polyimides were examined using atomistic computer simulations. The results showed that the thermal conductivity coefficient is anisotropic in different directions and significantly increases in the direction parallel to the deformation.
Article
Chemistry, Physical
Andres Mejia, Marcela Cartes, Gustavo Chaparro, Esther Feria, Felipe J. Blas, Jose Manuel Miguez, Jesus Algaba, Erich A. Mueller
Summary: Experimental determination, theoretical modeling, and molecular simulation have been combined to describe the bulk phase equilibria and interfacial properties for methane + n-hexadecane, n-dodecane, n-tetradecane and n-hexadecane binary mixtures at 344.15 K and in a pressure range between 0.1 and 30 MPa. The three approaches are able to independently predict phase equilibrium and interfacial properties and show a very good agreement amongst themselves.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Multidisciplinary Sciences
Arsenios Gurras, Leonidas N. Gergidis
Summary: This study utilizes molecular dynamics, artificial neural networks, and simulation methods to investigate the diffusion and sorption characteristics of small alkanes, alkenes, and their mixtures in silicalite. Comparisons with experimental data show agreement in results, providing new insights into the alkane-alkene systems and developing predictive modeling procedures for sorption and diffusion. Structural characteristics of pure alkane, alkenes, and their mixtures in the silicalite framework are computed, revealing sorption domains and preferences.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Mechanics
Jun Zhong, Shenghua Xu
Summary: In this study, molecular dynamics simulations were used to investigate the thermotransport process in a uniform liquid solution containing two different n-alkane species. Two novel methods, thermal mean-path and modified coarse-grained force field potential, were employed to accurately simulate temperature profiles and molecular interactions. The results from the simulations were found to be in good agreement with experimental data, demonstrating the effectiveness of the proposed methods.
Article
Chemistry, Physical
Jing Fan, Liangliang Fan, Shuangshuo Liu, Fenhong Song
Summary: Biofuel, especially biodiesel, is considered as a promising alternative fuel for traditional internal combustion engines, and studying the thermal conductivity of liquid fuel is crucial for flow and heat transfer processes.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Thermodynamics
Min-Jie Liu, Li-Wu Fan, Zi-Qin Zhu, Biao Feng, Han-Cong Zhang, Yi Zeng
APPLIED THERMAL ENGINEERING
(2016)
Article
Thermodynamics
Li-Wu Fan, Zi-Qin Zhu, Sheng-Lan Xiao, Min-Jie Liu, Hai Lu, Yi Zeng, Zi-Tao Yu, Ke-Fa Cen
APPLIED THERMAL ENGINEERING
(2016)
Article
Thermodynamics
Zi-Qin Zhu, Yuan-Kai Huang, Nan Hu, Yi Zeng, Li-Wu Fan
APPLIED THERMAL ENGINEERING
(2018)
Article
Thermodynamics
Xue-Feng Shao, Chao Wang, Yong-Jian Yang, Biao Feng, Zi-Qin Zhu, Wu-Jun Wang, Yi Zeng, Li-Wu Fan
Article
Thermodynamics
Yang-Cheng Shih, J. M. Khodadadi, Shih-Wei Nien, Yi Zeng, Xuan-Long Huang
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2019)
Article
Mechanics
Y. Kozak, Yi Zeng, Rabih M. Al Ghossein, J. M. Khodadadi, G. Ziskind
JOURNAL OF FLUID MECHANICS
(2019)
Article
Thermodynamics
Xue-Feng Shao, Sheng Yang, Chao Wang, Yong-Jian Yang, Wu-Jun Wang, Yi Zeng, Li-Wu Fan
Article
Thermodynamics
Biao Feng, Jing Tu, Ju-Wei Sun, Li-Wu Fan, Yi Zeng
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2019)
Article
Thermodynamics
Biao Feng, Li-Wu Fan, Yi Zeng
JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME
(2020)
Article
Thermodynamics
Biao Feng, Li-Wu Fan, Yi Zeng, Jing-Yu Ding, Xue-Feng Shao
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2019)
Article
Physics, Condensed Matter
Yi Zeng, Jalaan T. Avritte, Jianjun Dong
Summary: The study uses a generalized Langevin equation theory to investigate thermal conduction across material interfaces, deriving a statistical formula for thermal interfacial conductance at the slow fluctuation limit. This formula provides a basis for calculating TIC of real material interfaces beyond the bulk limit, including interfaces at the nanoscale, by using equilibrium molecular dynamics simulations. The TIC of non-Markov model interfaces with analytic forms of QACF is also predicted and compared with those of a Markov interface.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Biao Feng, Li-Wu Fan, Yi Zeng
MATERIALS TODAY COMMUNICATIONS
(2020)
Article
Chemistry, Physical
Paul W. W. Meyer, Shuang Cui, Yi Zeng, Anastasia Aday, Jason Woods
Summary: Humidity control is important in buildings and manufacturing processes, contributing to over 600 million tons of annual CO2 emissions. Thermo-responsive desiccants, which are based on polymers with temperature-dependent isotherms, have gained attention due to their potential for efficient moisture removal. This study identifies seven key parameters for effective thermo-responsive polymer desiccants through modeling and experimental data. It is found that an optimal, moderate level of thermo-responsiveness is desired for energy efficiency, and polymer composition and architecture play crucial roles in adjusting these parameters. Guidelines for synthesizing future thermo-responsive polymer desiccants are proposed based on the findings.
ADVANCED ENERGY MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Yi Zeng, Jianjun Dong