Article
Thermodynamics
Tianli Feng, Amit Rai, Diana Hun, Som S. Shrestha
Summary: This study investigated the energy accommodation between gases and polymers, revealing the accommodation coefficients of different gases in polymers. By adjusting the accommodation coefficients, the thermal conductivity of gases in nano pores can be significantly reduced, providing important guidance for designing high-performance thermal insulation materials.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2021)
Article
Chemistry, Multidisciplinary
Ekaterina Selezneva, Alexandre Vercouter, Guillaume Schweicher, Vincent Lemaur, Katharina Broch, Aleandro Antidormi, Kazuo Takimiya, Veaceslav Coropceanu, Jean-Luc Bredas, Claudio Melis, Jerome Cornil, Henning Sirringhaus
Summary: The study investigates the lattice thermal conductivity in polycrystalline thin films of Cn-DNTT-Cn semiconductors and finds that thermal conductivity is more isotropic than charge transport, with long terminal alkyl chains significantly reducing in-plane thermal conductivity. Vibrational mode analysis reveals strong localization of intermolecular vibrational modes in C8-DNTT-C8.
ADVANCED MATERIALS
(2021)
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
Bangzhi Ge, Hyungseok Lee, Chongjian Zhou, Weiqun Lu, Jiabin Hu, Jian Yang, Sung-Pyo Cho, Guanjun Qiao, Zhongqi Shi, In Chung
Summary: This study introduces a new strategy to control the thermal and charge transport properties of solids by designing desirable defect architecture. By introducing a high concentration of indium to CuFeS2, a stabilized and highly unusual local structure is formed, resulting in a significant reduction in lattice thermal conductivity. This approach achieves one of the highest thermoelectric figures of merit, ZT, among chalcopyrite sulfides.
Article
Materials Science, Multidisciplinary
Narges Karimzadeh Dehkordi, Shahrokh Shojaei, Azadeh Asefnejad, Kamran Hassani, Soheila Zamanlui Benisi
Summary: The effects of different cross-linked hydrogels (polyacrylamide, polyvinyl alcohol, and polyethylene glycol hydrogels) and varying volume fractions (5-15%) of polyacrylamide on the swelling and thermal behavior of simulated samples were investigated using molecular dynamics simulations. The results showed that polyacrylamide hydrogel exhibited superior atomic behavior and thermal conductivity, and increasing the volume fraction of polyacrylamide led to increased swelling and thermal conductivity.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Physics, Fluids & Plasmas
Amir Behbahanian, Nicholas A. Roberts
Summary: The study introduces an extension of wave-packet simulations to include energy aspect, and explores the impact of temperature-dependent phonon dispersion relation on the definition of wave packets. The analysis highlights the importance of considering temperature-dependent phonon dispersion relation in wave-packet simulations.
Article
Thermodynamics
D. Bayer-Buhr, M. Vimal, A. Prakash, U. Gross, T. Fieback
Summary: The thermal accommodation coefficient alpha is assumed to be near unity for most gases, but this study shows its contribution to the effective thermal conductivity of highly porous insulation materials. The study investigates the influence of parameters like temperature, roughness, and contamination on alpha for Ar, N-2, He, and validates the assumptions used for calculations. The results also show the effects of physical adsorption and provide insights into the equivalence of alpha for SiO2 and CaSiO3.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Materials Science, Multidisciplinary
Raynol Dsouza, Liam Huber, Blazej Grabowski, Joerg Neugebauer
Summary: It is often difficult to incorporate nuclear quantum effects in atomistic simulations, but a temperature-remapping approach has been developed to accurately capture the impact of these effects on thermodynamic properties at a negligible computational cost.
Article
Materials Science, Ceramics
Sandeep P. Patil, Bhagyashri S. Bachhav, Bernd Markert
Summary: In this study, molecular dynamics simulations were used to investigate the thermal conductivity of glass fibers-reinforced silica aerogels nanocomposites, demonstrating a slight increase in thermal conductivity with increasing weight percentage of glass fibers. The thermal conductivity was found to follow a power-law relationship with the density of the nanocomposite.
CERAMICS INTERNATIONAL
(2022)
Article
Thermodynamics
H. L. Shi, M. R. Song, J. Yang, Q. Z. Han, Y. H. Ren, Z. T. Jiang
Summary: This study investigates the thermal conductivity and interfacial thermal conductivity of complex graphene nanoribbons with various parameters and temperatures. The results show that interfacial thermal conductivity is fundamentally important for heat transport performance, with certain factors affecting the thermal and interfacial conductivity differently. Placing polyethylene molecules at the interfaces can enhance the interfacial thermal conductivity.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2021)
Article
Chemistry, Physical
V Tkac, R. Tarasenko, E. Cizmar, A. Orendacova, K. Tibenska, J. Holubova, E. Cernoskova, Z. Cernosek, M. Orendac
Summary: The investigation of 3Zn(PO3)(2)center dot 2Mn(PO3)(2) phosphate glass revealed that it does not form a spin glass state at low temperatures, while the magnetic subsystem can be approximated by S = 5/2 antiferromagnetic dimers. Furthermore, a temperature-independent process was observed at low temperatures, attributed to cross-tunneling relaxation.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Thermodynamics
Ji Zhang, Tarek Ragab, Mengjie Wang, Weidong Wang, Yingmin Zhu, Haiyan Zhang, Xiao Wang, Kyle Jiang
Summary: This paper investigates the thermal conductivity of polyethylene incorporated with graphene nanoplatelets using equilibrium molecular dynamics simulations. The results show that the thermal conductivity significantly improves at a weight percentage of 40% for graphene nanoplatelets. Furthermore, the study reveals the effect of chain length on the thermal conductivity and its relationship with graphene nanoplatelets weight percentage.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2024)
Article
Chemistry, Physical
Wenjie Huang, Junwei Che, Xuezhi Wang, Niancai Peng
Summary: In this study, the thermal transport properties of crystalline and amorphous LaMgAl11O19 were investigated using atomistic simulations. It was found that the crystalline material has a low thermal conductivity comparable to the classical 7YSZ at temperatures ranging from 300 to 1500 K, while the thermal conductivity of the amorphous material is 8-68% lower than that of the crystalline material. Further analysis revealed that the thermal conduction in the crystalline material is dominated by normal and diffuse modes, whereas the thermal conduction in the amorphous material is solely due to diffuse modes. This study provides valuable insights for designing thermal management applications based on LaMgAl11O19.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Ceramics
X. Y. Wang, S. D. Feng, L. Qi, W. Gao, S. L. Zhang
Summary: The study found that uniformly distributed spherical B2-CuZr crystal particles in Cu50Zr50 amorphous alloy can affect its mechanical properties, with the best comprehensive performance occurring when the radius of B2-CuZr particles is 2.3 nm. Analysis shows that B2-CuZr particles can delay the expansion and propagation of shear bands, resulting in nanocomposites having better plasticity than the amorphous alloy.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Physics, Applied
Fangbiao Li, Min Li, Chang Niu, Hui Wang
Summary: Neopentyl glycol has emerged as a significant candidate material for solid-state refrigeration due to its colossal barocaloric effects, with high isothermal entropy changes and potentially large adiabatic temperature changes. Molecular dynamics simulations have shed light on the underlying microscopic mechanism of these effects, providing valuable insight for the development of practical caloric materials in future cooling technology.
APPLIED PHYSICS LETTERS
(2022)
Article
Thermodynamics
Freddy DeAngelis, Murali Gopal Muraleedharan, Jaeyun Moon, Hamid Reza Seyf, Austin J. Minnich, Alan J. H. McGaughey, Asegun Henry
NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING
(2019)
Article
Physics, Applied
Erika Ye, Austin J. Minnich
JOURNAL OF APPLIED PHYSICS
(2019)
Article
Chemistry, Multidisciplinary
Nathan H. Thomas, Michelle C. Sherrott, Jeremy Broulliet, Harry A. Atwater, Austin J. Minnich
Article
Multidisciplinary Sciences
M. E. Manley, O. Hellman, N. Shulumba, A. F. May, P. J. Stonaha, J. W. Lynn, V. O. Garlea, A. Alatas, R. P. Hermann, J. D. Budai, H. Wang, B. C. Sales, A. J. Minnich
NATURE COMMUNICATIONS
(2019)
Article
Materials Science, Multidisciplinary
Jaeyun Moon, Raphael P. Hermann, Michael E. Manley, Ahmet Alatas, Ayman H. Said, Austin J. Minnich
PHYSICAL REVIEW MATERIALS
(2019)
Article
Multidisciplinary Sciences
Andrew B. Robbins, Stavros X. Drakopoulos, Ignacio Martin-Fabiani, Sara Ronca, Austin J. Minnich
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2019)
Article
Physics, Multidisciplinary
Mario Motta, Chong Sun, Adrian T. K. Tan, Matthew J. O'Rourke, Erika Ye, Austin J. Minnich, Fernando G. S. L. Brandao, Garnet Kin-Lic Chan
Article
Chemistry, Physical
Alec F. White, Yang Gao, Austin J. Minnich, Garnet Kin-Lic Chan
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Multidisciplinary Sciences
Bo Sun, Shanyuan Niu, Raphael P. Hermann, Jaeyun Moon, Nina Shulumba, Katharine Page, Boyang Zhao, Arashdeep S. Thind, Krishnamurthy Mahalingam, JoAnna Milam-Guerrero, Ralf Haiges, Matthew Mecklenburg, Brent C. Melot, Young-Dahl Jho, Brandon M. Howe, Rohan Mishra, Ahmet Alatas, Barry Winn, Michael E. Manley, Jayakanth Ravichandran, Austin J. Minnich
NATURE COMMUNICATIONS
(2020)
Article
Materials Science, Multidisciplinary
Alexander Y. Choi, Peishi S. Cheng, Benjamin Hatanpaa, Austin J. Minnich
Summary: This study presents a first-principles theory of electronic noise for warm electrons in semiconductors, offering a parameter-free approach to probe the microscopic transport processes that give rise to electronic noise.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Taeyong Kim, Jaeyun Moon, Austin J. Minnich
Summary: The study investigates the heat-carrying acoustic excitations in amorphous silicon, revealing that the mean free paths are temperature-independent and exhibit a Rayleigh scattering trend over most of the frequency range.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Yang Gao, Qiming Sun, Jason M. Yu, Mario Motta, James McClain, Alec F. White, Austin J. Minnich, Garnet Kin-Lic Chan
Article
Materials Science, Multidisciplinary
Peishi Cheng, Nina Shulumba, Austin J. Minnich
Article
Materials Science, Multidisciplinary
Chengyun Hua, Lucas Lindsay, Xiangwen Chen, Austin J. Minnich
Article
Quantum Science & Technology
Shi-Ning Sun, Mario Motta, Ruslan N. Tazhigulov, Adrian T. K. Tan, Garnet Kin-Lic Chan, Austin J. Minnich
Summary: Employing the quantum imaginary time evolution (QITE) algorithm on five-qubit IBM Quantum devices, we have successfully calculated finite-temperature properties of spin systems with up to four sites, including energy, correlation functions, and excitation spectra. Our work demonstrates that the ansatz-independent QITE algorithm is capable of computing diverse finite-temperature observables on near-term quantum devices, thanks to algorithmic improvements such as exploiting symmetries, circuit optimization, and error-mitigation techniques.