Article
Materials Science, Multidisciplinary
Chao Jiang, Yongfeng Zhang, Larry K. Aagesen, Andrea M. Jokisaari, Cheng Sun, Jian Gan
Summary: Understanding the interactions of noble gases with metals is crucial for designing radiation-resistant structural materials for nuclear reactors. A unified theory has been proposed to describe the energetics of noble gas bubbles in various bcc metals, revealing the exceptional thermal stability of Ne, Ar, and Kr bubbles compared to He bubbles. The study provides new insights on the stability of fission gas bubble superlattice in bcc U-Mo and shows good agreement with existing thermal helium desorption spectrometry experiments.
Article
Chemistry, Physical
Tian-Tian Xiao, Ru-Yi Li, Gui-Chang Wang
Summary: The role of stabilized Cu+ active sites in propylene epoxidation on Ti2CuO6/Cu(1 1 1) and Cu2O (1 1 1) surfaces was investigated using systematic kinetic Monte Carlo (kMC) studies. The simulation showed that Ti2CuO6/Cu(1 1 1) exhibited better selectivity and activity than Cu2O(1 1 1) due to its active open-shell electronic structure. Understanding the factors influencing the catalytic performance can aid in the design of efficient propylene epoxidation catalysts.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
John A. Mitchell, Fadi Abdeljawad, Corbett Battaile, Cristina Garcia-Cardona, Elizabeth A. Holm, Eric R. Homer, Jon Madison, Theron M. Rodgers, Aidan P. Thompson, Veena Tikare, Ed Webb, Steven J. Plimpton
Summary: SPPARKS is an open-source simulation code that allows the development and running of various Monte Carlo models at the atomic or meso scales. It can be used to study solid-state materials and their dynamic evolution during processing. The code's modular nature allows the addition of new models and diagnostic computations without modifying its core functionality. It includes models for microstructural evolution, diffusion, thin film deposition, additive manufacturing, and can also implement grid-based algorithms.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2023)
Article
Physics, Applied
Fabian Dietrich, Eduardo Cisternas, Pedro Marcelo Pasinetti, Gonzalo dos Santos
Summary: Li diffusion in LixV2O5 was studied using first-principles calculations. Different diffusion pathways were investigated, and the diffusion coefficients were obtained using Kinetic Monte Carlo simulations and statistical thermodynamics. The simulations showed that diffusion mainly occurs along the [010] direction, and the diffusion coefficients follow Arrhenius' Law. The consideration of concentration-dependent barrier heights in the simulations was demonstrated to be necessary by observing significant changes in the concentration-dependence of the diffusion coefficients. The simulated diffusion coefficients were in good agreement with experimental data.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Nanoscience & Nanotechnology
Heting Liao, Hajime Kimizuka, Akio Ishii, Jun-Ping Du, Shigenobu Ogata
Summary: In this study, the nucleation kinetics of β'' precipitates in Mg-3.0 at.%Y system were explored using kinetic Monte Carlo approach. Results showed an optimum temperature of 550 K for the formation of β'' precipitates and an upper temperature limit of 700 K.
SCRIPTA MATERIALIA
(2022)
Article
Automation & Control Systems
Victor Elvira, Emilie Chouzenoux, Omer Deniz Akyildiz, Luca Martino
Summary: In this paper, we propose an adaptive importance sampler called GRAMIS that iteratively improves the set of proposal distributions by utilizing geometric information of the target. We also introduce a repulsion term to allow for coordinated exploration and provide a theoretical justification for it. The results show that GRAMIS performs well in problems with challenging shapes that cannot be easily approximated by a standard uni-modal proposal.
JOURNAL OF THE FRANKLIN INSTITUTE-ENGINEERING AND APPLIED MATHEMATICS
(2023)
Article
Nanoscience & Nanotechnology
Chao Jiang, Lingfeng He, Cody A. Dennett, Marat Khafizov, J. Matthew Mann, David H. Hurley
Summary: We demonstrate the use of ab initio basin-hopping simulations in synergy with object kinetic Monte Carlo simulations as a powerful tool for identifying small defect complexes in irradiated materials. Our study reveals an unexpected role of bound anti-Schottky defect clusters in mediating defect transport.
SCRIPTA MATERIALIA
(2022)
Article
Chemistry, Physical
Hung Ba Tran, Tetsuya Fukushima, Hiroyoshi Momida, Kazunori Sato, Yukihiro Makino, Tamio Oguchi
Summary: The magnetocaloric effects of FeRh alloy, including both direct and inverse effects, have been studied using first-principles calculations and Monte Carlo simulations. The research successfully reproduces experimental results and reveals that FeRh alloy has a giant relative cooling power due to its large saturation magnetizations and first-order antiferromagnetic-ferromagnetic phase transition.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Automation & Control Systems
Yunshi Huang, Emilie Chouzenoux, Victor Elvira, Jean-Christophe Pesquet
Summary: Bayesian neural networks (BNNs) have gained interest due to their ability to provide uncertainty quantification in machine learning. However, the computational cost of BNNs is a challenge. This paper proposes PMCnet, an algorithm that incorporates adaptive importance sampling (AIS) to efficiently explore complex posterior distributions in BNNs design.
JOURNAL OF THE FRANKLIN INSTITUTE-ENGINEERING AND APPLIED MATHEMATICS
(2023)
Article
Computer Science, Interdisciplinary Applications
Bert Mortier, Pieterjan Robbe, Martine Baelmans, Giovanni Samaey
Summary: We have developed a novel multilevel asymptotic-preserving Monte Carlo method, called Multilevel Kinetic-Diffusion Monte Carlo (ML-KDMC), for simulating the kinetic Boltzmann transport equation. By incorporating this method within a Multilevel Monte Carlo (MLMC) framework and utilizing a hierarchy of larger time step sizes, the simulation cost is further reduced. The ML-KDMC method outperforms the single-level KDMC method by several orders of magnitude, demonstrating its efficiency.
JOURNAL OF COMPUTATIONAL PHYSICS
(2022)
Article
Engineering, Multidisciplinary
Roberto J. Cier, Sergio Rojas, Victor M. Calo
Summary: The translated text describes a stable finite element formulation for advection-diffusion-reaction problems that allows for robust automatic adaptivity. The method efficiently demonstrates high applicability in various engineering applications.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2021)
Article
Multidisciplinary Sciences
Yannik Schaelte, Jan Hasenauer
Summary: Calibrating model parameters on heterogeneous data can be challenging and inefficient. This paper proposes a method that combines scale normalization and regression-based summary statistics to improve efficiency and accuracy.
Article
Mathematics, Interdisciplinary Applications
Alexander Buchholz, Nicolas Chopin, Pierre E. Jacob
Summary: Sequential Monte Carlo (SMC) samplers serve as an alternative to MCMC in Bayesian computation, with their performance strongly dependent on the Markov kernels used. The study explores how to automatically calibrate Hamiltonian Monte Carlo kernels within SMC using current particles, building upon the adaptive SMC approach of Fearnhead and Taylor (2013) while also suggesting alternative methods. The advantages of using HMC kernels within an SMC sampler are illustrated through an extensive numerical study.
Article
Materials Science, Multidisciplinary
Hung Ba Tran, Hiroyoshi Momida, Yu-ichiro Matsushita, Koun Shirai, Tamio Oguchi
Summary: This study investigates the temperature dependence of magnetocrystalline anisotropy energy in CrI3 and its effect on the thermodynamic properties. The research successfully reproduces the negative sign of the isothermal magnetic entropy changes and reveals the role of anisotropic magnetic susceptibility and magnetization anisotropy. The findings shed light on the connection between magnetic field direction, entropy change, and free energy difference in CrI3.
Article
Chemistry, Physical
Hung Ba Tran, Tetsuya Fukushima, Kazunori Sato, Yukihiro Makino, Tamio Oguchi
Summary: The study proposed a new model and scheme to investigate the magnetocaloric properties of Mn1-xCuxCoGe alloy, and found that the enhancement of magnetostructural coupling significantly affects the isothermal magnetic entropy change, depending on the conditions of magnetic phase transition temperatures.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Engineering, Chemical
Qing Han, Mengqing Shi, Linkai Han, Di Liu, Mingwei Tong, Yuxin Xie, Zhonghua Xiang
Summary: Developing highly efficient bifunctional oxygen electrocatalysts is crucial for zinc-air flow batteries. Metal-organic frameworks (MOFs) and covalent organic polymers (COPs) have emerged as promising alternatives due to their designable and controllable atomic-level structures. However, their catalytic performances are limited by conductivity and catalytic activity. In this study, nanosheet FeNi-MOF and iron phthalocyanine rich COP hybrid materials are assembled through the pi-pi stacking effect to create highly efficient bifunctional electrocatalysts. The resulting catalyst exhibits superior catalytic performance and stability, making it a promising candidate for zinc-air flow batteries.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Daria Grigorash, Dmytro Mihrin, Rene Wugt Larsen, Erling H. Stenby, Wei Yan
Summary: The article introduces a new approach to describe the cross-association between molecules, allowing for the simulation of weakly bound molecular complexes with different conformations in mixtures. By incorporating this approach into the equation of state, accurate predictions of vapor-liquid equilibrium and liquid-liquid equilibrium can be made. The new method is validated through experiments on alcohol and acid mixtures, with the results compared to experimental data, demonstrating its accuracy and reliability.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Mohammed Al-Sharabi, Daniel Markl, Vincenzino Vivacqua, Prince Bawuah, Natalie Maclean, Andrew P. E. York, Axel Zeitler
Summary: This study used terahertz pulsed imaging to investigate the transport process of different solvents into ceramic catalytic materials. The results showed that the heating rate of the samples influenced the water transport rate, while the viscosity of 1-octanol slowed down its transport.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Chukwunonso Anyaoku, Sati Bhattacharya, Rajarathinam Parthasarathy
Summary: This study aimed to enhance understanding of settling dynamics in viscoelastic fluids by developing a semi-empirical correlation and a dimensionless ratio, which accurately described the characteristics of settling suspensions.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Antti I. Koponen, Janika Viitala, Atsushi Tanaka, Baranivignesh Prakash, Olli-Ville Laukkanen, Ari Jasberg
Summary: This study focuses on the development of foam application chemicals for the paper and board industry. The research explores the rheology of the polyvinyl alcohol foam used in the process. Measurements were conducted to determine the foam viscosity and slip flow. The results suggest that slip flow contributes significantly to the total flow rate, and the obtained viscosity and slip models provide a solid foundation for industrial processes.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Dalei Sun, Jinghui Cai, Yating Yang, Zhiwu Liang
Summary: In this study, Fe-doped alpha-Bi2O3 catalysts with different Fe/Bi molar ratios were synthesized and utilized in the carbonylation of isobutyl amine with CO2. The results showed that Fe doping significantly enhanced the catalytic abilities of alpha-Bi2O3.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Yuan Tian, Xinxin Wang, Yanrong Liu, Wenping Hu
Summary: This paper predicts the solubility of nitrogen gas in ionic liquids (ILs) using two quantitative structure-property relationship (QSPR) models. By combining machine learning methods and ionic fragments contribution method, the accuracy and reliability of the prediction models are improved.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Liwang Wang, Wei Liu, Pan Yang, Yulong Chang, Xiaoxu Duan, Lingyu Xiao, Yaoming Hu, Jiwei Wu, Liang Ma, Hualin Wang
Summary: This study investigates the effective phase interfacial area (ae) of hydro-jet cyclones at different injection angles. The results show that a 45 degrees upward incidence angle yields the most favorable flow field characteristics for efficient mass transfer. The significant enhancement in ae of the hydro-jet cyclones offers the advantage of reducing equipment volume and cost savings.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Chuanjun Wu, Jiangzhi Chen, Jiyue Sun, I-Ming Chou, Shenghua Mei, Juezhi Lin, Lei Jiang
Summary: In this study, the solubility of H2S hydrate in water was measured using Raman spectroscopy. The results showed that the solubility increases with temperature under certain equilibrium conditions, and the solubility also depends on pressure and temperature under different equilibrium conditions. A thermodynamic model based on the van der Waals-Platteeuw theory was developed to predict the solubility, demonstrating its accuracy.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Lorenzo Brivio, Serena Meini, Mattia Sponchioni, Davide Moscatelli
Summary: This study investigates the influence of three main parameters and proposes a kinetic model to predict the optimal operating conditions for high yield of dimethyl terephthalate (DMT) in the chemical recycling process of polyethylene terephthalate (PET).
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Hongju Lin, Fanhui Liao, Yanchang Chu, Mingyu Xie, Lun Pan, Yuanyuan Wang, Lijian Leng, Donghai Xu, Le Yang, Gangfeng Ouyang
Summary: A honeycomb NiCo/C-Na catalyst with a micro-meso-macroporous structure has been fabricated and shown to have significantly higher catalytic activity for the decarboxylation of fatty acids. It also proves to be efficient in upgrading sludge HTL bio-crude, resulting in a biofuel with decreased viscosity and increased density.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Xiaoxian Li, Rui Li, Min Lin, Mingde Yang, Yulong Wu
Summary: A series of coated non-noble metal porous carbon catalysts were synthesized and applied to the aqueous-phase deoxygenation of algal bio-oil. One of the catalysts showed excellent deoxygenation selectivity and catalytic activity at 250 degrees C. The catalyst exhibited good hydrothermal stability and the reaction mechanism was proposed based on product analysis and active site analysis.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
M. V. Chudakova, M. V. Popov, P. A. Korovchenko, E. O. Pentsak, A. R. Latypova, P. B. Kurmashov, A. A. Pimenov, E. A. Tsilimbaeva, I. S. Levin, A. G. Bannov, A. V. Kleymenov
Summary: A series of catalysts with different potassium contents were prepared using solution combustion synthesis and characterized using various techniques. The results showed that the potassium content affected the phase composition and texture of the catalysts. The addition of a small amount of potassium resulted in a change in particle size distribution, leading to higher hydrogen yield. The Ni-1%K2O/Al2O3 catalyst exhibited the highest hydrogen yield at temperatures of 675 and 750 degrees Celsius.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Aliakbar Roosta, Nima Rezaei
Summary: In this study, we modified the electrolyte cubic plus association equation of state (e-CPA EoS) and integrated it with two electrical conductivity models to estimate the electrical conductivity of 11 monovalent electrolyte solutions in water. The modified e-CPA model demonstrated better performance and the hybridization with electrical conductivity models resulted in two predictive models for estimating the electrical conduction of dilute and concentrated electrolyte solutions. These predictive models showed relative average percentage deviations (AARD) of 11.15% and 13.87% over wide ranges of temperature and electrolyte concentration.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Haoren Niu, Jianzheng Wang, Qingzhu Jia, Qiang Wang, Jin Zhao, Fangyou Yan
Summary: A study developed two quantitative structure-property relationship models for the complexation performance of alpha- and beta-cyclodextrins and validated their stability and predictive ability through internal and external validation. The models showed robustness and satisfactory performance, as demonstrated by the experimental results and model validations. These models can effectively predict the binding constants between cyclodextrins and various types of molecules, providing valuable tools for cyclodextrin design.
CHEMICAL ENGINEERING SCIENCE
(2024)