Article
Construction & Building Technology
Jiaqiu Xu, Zepeng Fan, Jiao Lin, Xuan Yang, Dawei Wang, Markus Oeser
Summary: This study proposed an approach to predict the low-temperature performance of asphalt binder based on rheological models. The method deduced the temperature of asphalt binder undergoing glass transition using modified Havriliak-Negami model and validated it through TC test and DSC. The relationship between this approach and the low-temperature performance of asphalt binder was established through nonlinear fitting and linear regression analysis.
CONSTRUCTION AND BUILDING MATERIALS
(2021)
Article
Chemistry, Physical
Chengkai Li, Ying Zhou, Haifei Zhan, Jinshuai Bai, Yuantong Gu
Summary: The study shows that the mechanical properties of polymer nanocomposites reinforced with nanofillers are largely determined by loading conditions. Additionally, the morphology and functionalization of the nanofillers can alter the enhancement effect, but this effect is suppressed when the nanofillers deform nonsimultaneously with the polymer matrix during load transfer.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Polymer Science
Guang Chen, Lei Tao, Ying Li
Summary: A chemical language processing model was proposed to predict the glass transition temperature (Tg) of polymers using SMILES strings. The model showed reasonable prediction performance on unseen polymer Tg and was used for high-throughput screening of high-temperature polymers.
Article
Mathematics
Jun Wen, Yuansheng Zhou, Jinyuan Tang, Yu Dai
Summary: The anti-scuffing bearing capacity of gears is a significant issue for their service lives. A new efficient and accurate analytical method is proposed, which considers the actual lubricant film thickness and continuous heat transfer. This method provides results in good agreement with the finite element analysis method and requires less computation time.
Article
Nanoscience & Nanotechnology
Jinhua Yu, Zheng Wang, Lina Hu, Wei Chu, Yanwen Bai
Summary: By studying the simple parameter alpha', we can accurately predict the glass forming ability of alloys and reveal the important role of atomic vibration anharmonicity in glass formation.
SCRIPTA MATERIALIA
(2022)
Article
Materials Science, Ceramics
Yongmin Duan, Panpan Li, Yang Lu, Shiqing Xu, Junjie Zhang
Summary: A dual-luminous centers temperature sensing based on Tb3+ doped Cs4PbBr6 quantum dots glass ceramic is fabricated in this work, which significantly enhances the emission intensity of Tb3+ and demonstrates good thermal stability. The prepared QDs maintain a PL intensity above 70% and 89% after thermal cycles, with a maximum absolute sensitivity of 0.2541 K-1 and a relative sensitivity of 2.68% K-1.
CERAMICS INTERNATIONAL
(2021)
Article
Polymer Science
Agrim Babbar, Sriram Ragunathan, Debirupa Mitra, Arnab Dutta, Tarak K. Patra
Summary: Machine learning offers promising tools for predicting the properties of polymers through the development of surrogate models. The accuracy of these models depends on the representation of polymer features, the range of training data, and the learning algorithms used. This study shows that linear models with fewer parameters can be as accurate as nonlinear models with more parameters. Additionally, the performance of different machine learning models can be comparable, and the extrapolation ability of models improves with a broader range of training data.
JOURNAL OF POLYMER SCIENCE
(2023)
Article
Infectious Diseases
Sung-mok Jung, Akira Endo, Andrei R. Akhmetzhanov, Hiroshi Nishiura
Summary: This study aimed to develop a framework for predicting the effective reproduction number (Rt) of COVID-19 in real time using timely accessible data such as human mobility, temperature, and risk awareness. The results showed that predicted mean values of Rt and 95% uncertainty intervals followed overall trends for incidence, but predictive performance diminished when Rt changed abruptly.
INTERNATIONAL JOURNAL OF INFECTIOUS DISEASES
(2021)
Article
Instruments & Instrumentation
Yong Zhang, Qiuli Yan, Yao Liu, Chunhui Hu
Summary: The aim of this study was to investigate the effect of effective glass transition temperature (T-g(E)) on the crystallization behavior and microstructure of drugs in crystalline solid dispersion (CSD). CSDs were prepared using ketoconazole as a model drug and poloxamer 188 as a carrier. The pharmaceutical properties of CSDs were studied, including crystallite size, crystallization kinetics, and dissolution behavior. The results showed that adjusting the treatment temperature and T-g(E) could control the drug crystallite size and enhance drug solubility and dissolution rate. Voriconazole was used to verify the conclusions.
DRUG DELIVERY AND TRANSLATIONAL RESEARCH
(2023)
Article
Polymer Science
Anas Karuth, Amirhadi Alesadi, Wenjie Xia, Bakhtiyor Rasulev
Summary: This study combines machine learning algorithms with molecular dynamics simulations to predict the glass-transition temperatures (T-g) of glass-forming polymers, identifying key molecular descriptors influencing T-g and exploring their mechanistic interpretation and systematic dependence. The results show that higher intermolecular interaction and chain stiffness increase the T-g of polymers, with their relative influences coupled with the presence of side chains grafted on the backbone.
Article
Engineering, Mechanical
Qian Qiao, Hongtu He, Jiaxin Yu, Yafeng Zhang, Huimin Qi
Summary: Machine learning is used to predict the mechanochemical wear properties of borosilicate and phosphate glass, with artificial neural network showing the highest prediction accuracy. The study also highlights the influence of training data repetition and hidden layers on the prediction accuracy of the ANN algorithm.
Article
Chemistry, Multidisciplinary
Musab Nassar, Lamya Amleh
Summary: The fluctuation of thermal loads on steel members during construction can lead to non-uniform temperature distributions, resulting in constructional and structural defects and potential safety risks. In this study, three-dimensional finite element thermal simulations were conducted to investigate the maximum effective temperatures and thermal gradients for different climate regions in Canada. The results showed that Canada can be divided into two main zones for thermal gradient calculations, and empirical formulas were proposed to predict the temperature and gradient variations of steel I-girders.
APPLIED SCIENCES-BASEL
(2023)
Article
Energy & Fuels
Anna-Maria N. Dimitropoulou, Vasileios Z. Maroulis, Eugenia N. Giannini
Summary: This paper proposes a simple model for predicting the thermal energy requirements of greenhouses in Europe. The model is validated through comparisons with a detailed model and sensitivity analysis, and it proves to be accurate in estimating greenhouse energy needs.
Article
Chemistry, Multidisciplinary
La Shi, Li Ren, Yang Li, Xiaolong Fu, Saiqin Meng, Jiangning Wang
Summary: In this study, the crosslinking structures of nitrate ester plasticized polyether (NEPE) binders were constructed and their properties were simulated and verified through molecular dynamics and experiments. The influence of different cured structures on mechanical and thermal properties was analyzed in detail. The relationships between intermolecular chains and macroscopical properties of the NEPE binders were explained through various calculations. The experimental results were largely consistent with the simulation analysis.
Article
Chemistry, Physical
Rishi Gurnani, Deepak Kamal, Huan Tran, Harikrishna Sahu, Kenny Scharm, Usman Ashraf, Rampi Ramprasad
Summary: polyG2G is a novel AI-based approach for polymer design that uses graph-to-graph translation to address the inverse problem of polymer design, generating large libraries of high-performance hypothetical polymers. Density functional theory simulations confirm that a large fraction of polymers designed by polyG2G are indeed of high value.
CHEMISTRY OF MATERIALS
(2021)
Article
Biochemistry & Molecular Biology
Mahajabin Rahman, Benjamin M. G. D. Carter, Shibu Saw, Ian M. Douglass, Lorenzo Costigliola, Trond S. Ingebrigtsen, Thomas B. Schroder, Ulf R. Pedersen, Jeppe C. Dyre
Summary: In this study, the variation of nearest-neighbor geometry along isomorphs was investigated in condensed liquid phase, and it was found that while the geometry generally varies significantly throughout the phase diagram, good invariance was observed along the isomorphs. This suggests that higher-order structural correlations are no less isomorph invariant than the radial distribution function.
Article
Chemistry, Physical
Tina Hecksher, Niels Boye Olsen, Jeppe C. Dyre
Summary: Dynamic shear modulus data of two silicone oils, DC704 and DC705, were obtained and fitted using a phenomenological model. The model's alpha part was found to best fit the data, reinforcing the hypothesis of the proportionality between alpha relaxation and high-frequency loss decay with angular frequency.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
Birte Riechers, Lisa A. Roed, Saeed Mehri, Trond S. Ingebrigtsen, Tina Hecksher, Jeppe C. Dyre, Kristine Niss
Summary: The noncrystalline glassy state of matter is important in materials science and offers unique properties. However, it undergoes physical aging due to being out of equilibrium. The existence of a material time is validated and physical aging can be predicted using fluctuation-dissipation theorem and computer simulations.
Article
Chemistry, Physical
Eman Attia, Jeppe C. Dyre, Ulf R. Pedersen
Summary: By combining interface-pinning simulations and numerical integration, we accurately determined the melting-line coexistence pressure and fluid/crystal densities of the Weeks-Chandler-Andersen system across a wide range of temperatures. We compared the melting-line predictions of different approximations and found that the Andersen-Weeks-Chandler and Barker-Henderson theories provided the most accurate results, especially in the zero-temperature limit. Analytical expressions for this limit were derived in this study.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Correction
Chemistry, Physical
Ian H. Bell, Richard Messerly, Monika Thol, Lorenzo Costigliola, Jeppe C. Dyre
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Jeppe C. Dyre, Ulf R. Pedersen
Summary: In this study, an alternative zero-parameter prediction method based on the isomorph theory and properties at a single reference state point is proposed to accurately predict the melting line of the WCA system at high temperatures, while the hard-sphere theory performs better at lower temperatures. Additionally, the results show that the excellent predictions of the isomorph theory for the WCA potential at higher temperatures may be partly due to a cancellation of errors between the two basic assumptions.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Trond S. Ingebrigtsen, Jeppe C. Dyre
Summary: The difference in structure and dynamics between size-polydisperse and energy-polydisperse liquids is studied numerically. It is found that while size-polydisperse systems show changes in average structure and dynamics, energy-polydisperse systems do not. Even with extreme energy polydispersity leading to phase separation, the average structure and dynamics remain unchanged. This is consistent with the fact that forces on individual particles do not change with energy polydispersity.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Zahraa Sheydaafar, Jeppe C. Dyre, Thomas B. Schroder
Summary: Isomorphs are curves in the thermodynamic phase diagram that exhibit structural and dynamic invariance. Tracing isomorphs can be done using different methods, such as configurational-adiabat and direct-isomorph-check. A recent force-based method, which only requires a single equilibrium configuration, shows promising results in atomic systems. In this study, we test the generalization of this method to molecular systems and compare it to simulations of three different molecular models.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Physics, Condensed Matter
Daniel Jespersen, Lorenzo Costigliola, Jeppe C. Dyre, Shibu Saw
Summary: This paper investigates the existence of isomorphs in size-polydisperse Lennard-Jones systems described by active Ornstein-Uhlenbeck particle (AOUP) dynamics. Isomorphs, which are curves of invariant structure and dynamics, are traced out from a single steady-state configuration using the configurational-temperature method. The study demonstrates good isomorph invariance for three uniform-distribution polydispersities and compares the results to active-matter isomorphs generated by another method.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Physics, Fluids & Plasmas
Saeed Mehri, Jeppe C. Dyre, Trond S. Ingebrigtsen
Summary: This paper investigates the smectic-B phase of the Gay-Berne liquid-crystal model at high density and low temperatures, complementing a previous study. The research reveals strong correlations between thermal fluctuations in the virial and potential energy, indicating the existence of isomorphs. Simulation results further confirm the approximate isomorph invariance through various physical properties. Thus, the isomorph theory can simplify the relevant regions of the Gay-Berne model for liquid-crystal experiments.
Article
Chemistry, Physical
Zahraa Sheydaafar, Jeppe C. Dyre, Thomas B. Schroder
Summary: Isomorphs are curves in the thermodynamic phase diagram where structure and dynamics are approximately invariant. There are two main methods for tracing isomorphs: the configurational-adiabat method and the direct-isomorph-check method. Recently, a new force-based method has been introduced and shown to work well for atomic systems. This method only requires a single equilibrium configuration for tracing isomorphs.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Trond S. Ingebrigtsen, Jeppe C. Dyre
Summary: Size-polydisperse liquids are commonly used as models for studying supercooled liquids and glasses formed by colloidal systems. In this study, we investigated the difference in structure and dynamics between size-polydisperse and energy-polydisperse liquids using numerical simulations. The results showed that the average structure and dynamics remain unchanged even for strong energy polydispersity, while they vary significantly in size-polydisperse systems. The distribution of forces on individual particles is believed to be the key factor contributing to these differences.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Physics, Fluids & Plasmas
Ian M. Douglass, Jeppe C. Dyre
Summary: We propose a microscopic definition and interpretation of material time, suggesting that the increase of material time reflects the distance traveled by particles in the system. Different distance measures are discussed, and computer simulations confirm the proposed viewpoint.
Article
Physics, Fluids & Plasmas
Saeed Mehri, Jeppe C. Dyre, Trond S. Ingebrigtsen
Summary: This paper presents a numerical study of the Gay-Berne liquid crystal model, focusing on the correlations between virial and potential-energy thermal fluctuations in the isotropic and nematic phases. The existence of isomorphs, which are approximately invariant curves in the thermodynamic phase diagram, is implied. Numerical simulations demonstrate good invariance of the dynamics in both phases, except for the orientation time-autocorrelation functions. Structural isomorph invariance is also observed. The implications of the findings for future theories and numerical studies are discussed.
Article
Physics, Fluids & Plasmas
Solvej Knudsen, B. D. Todd, Jeppe C. Dyre, J. S. Hansen
Summary: This study reveals the approximately invariant dynamics behavior along an isomorph line at different length scales, while such property does not exist along the isotherm and isochore. Shear viscosity, transverse sound-wave velocity, Maxwell relaxation time, and rigidity shear modulus are invariant along the isomorph, whereas mass density is not invariant on long length scales.
