Article
Chemistry, Physical
Romain Dupuis, Seung Ho Hahn, Adri C. T. van Duin, Roland J-M Pellenq, Arnaud Poulesquen
Summary: During the precipitation of zeolite nanoparticles, aluminosilicate oligomers and silicate entities grow simultaneously via an aggregation process, leading to the formation of stable amorphous aluminosilicate nanoparticles.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Qingzhao Chu, Xiaoya Chang, Kang Ma, Xiaolong Fu, Dongping Chen
Summary: A neural network potential (NNP) is used to investigate the complex reaction dynamics of 1,3,5-trinitro-1,3,5-triazine (RDX) thermal decomposition. The NNP accurately describes the physical and chemical properties of RDX crystals, and reveals the reaction mechanism of RDX decomposition.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Engineering, Mechanical
Fuliang Niu, Zhen Liu, Haibo Gao, Haitao Yu, Nan Li, Zongquan Deng
Summary: The study focuses on the dynamic constant-force performance in suspended astronaut micro-gravity simulation systems, and achieves enhanced system performance by improving lightweight low-stiffness mechanism and setting force adjusting mechanism.
MECHANISM AND MACHINE THEORY
(2022)
Article
Geography, Physical
Suzheng Tian, Yusen Dong, Ruyi Feng, Dong Liang, Lizhe Wang
Summary: Global warming is causing glaciers to melt, which has a significant impact on human life. Regular identification and extraction of glaciers are essential for studying their changes. However, the surrounding materials of glaciers often have spectral similarities, leading to misclassification during the identification process. In this study, an improved U-Net model called channel-attention U-Net was used to map glaciers. The model was trained on Landsat 8 OLI data and SRTM DEM and tested on glaciers in the Pamir Plateau, showing higher accuracy in identifying glaciers compared to other models. The results were further refined using the conditional random field model to reduce misidentification of background.
INTERNATIONAL JOURNAL OF DIGITAL EARTH
(2022)
Article
Chemistry, Physical
Chaeyeong Kim, Takuji Oda
Summary: In this study, a machine learning moment tensor potential that accurately simulates the interface systems between liquid Na and solid Na2O was developed. The potential was trained using supervised and active learning to ensure DFT-level accuracy, and an empirical correction was applied to achieve experimental accuracy. As a result, the basic properties of liquid Na and solid Na2O were accurately simulated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yingjie Ma, Xingfan Zhang, Peiru Zheng, Erli Ni, Yifei Wang, Yanyan Jiang, Hui Li
Summary: This study used reactive molecular dynamics simulations to investigate the oxidation behavior of copper nanoparticles, revealing the process of oxidation expansion and structural changes during oxide film formation. The effects of oxygen content and temperature on the oxidation process were discussed, showing that temperature rise can effectively promote oxidation and growth of high-coordinated oxides.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Multidisciplinary Sciences
Edward O. Pyzer-Knapp, Linjiang Chen, Graeme M. Day, Andrew I. Cooper
Summary: The study introduces a new method using parallel Bayesian optimization to acquire ESF data, providing the same level of insight at a lower computational cost and paving the way for high-throughput virtual screening. By greatly reducing the opportunity risk associated with the choice of system, this approach achieved a significant computational speedup in a specific research scenario.
Article
Chemistry, Physical
Melissa K. Meinel, Florian Mueller-Plathe
Summary: This article investigates the relationship between coarse-grained molecular models and their parent atomistic models. It is found that the reduced number of degrees of freedom in the coarse-grained model allows for simulation of larger systems and longer time scales, and also results in an artificial increase in mobility. The concept of molecular roughness difference and the region where the roughness acts are introduced in the coarse-grained model, and a correlation between roughness volumes and acceleration factors is established to predict the acceleration factors for hydrocarbon molecules of different sizes and shapes, with different mapping schemes and densities.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Polymer Science
Arash Khajeh, Daniel Schweigert, Steven B. Torrisi, Linda Hung, Brian D. Storey, Ha-Kyung Kwon
Summary: Molecular dynamics simulations are useful for screening solid polymer electrolytes for Li-ion batteries. This study shows that by using suitable descriptors, we can predict ion transport properties in LiTFSI-homopolymer systems within a short simulation time, which can greatly accelerate the discovery process for solid polymer electrolytes.
Article
Materials Science, Multidisciplinary
Cheng Yao, Min Wang, Youjin Ni, Jian Gong, Tao Gong, Lidong Xing, Yanping Bao
Summary: This paper investigates the technical problems of spot segregation and banded defect in high-quality steel. Experimental and simulation analyses were conducted to study the characteristics and distribution of spot segregation and banded defect, as well as the effect of existing processes on severe segregation. A model was established to explain the formation process and evolution mechanism from spot segregation to band defect.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Multidisciplinary Sciences
Zheng Tang, Rui Zhang, Haiyan Wang, Siyu Zhou, Zhiyi Pan, Yuancheng Huang, Dan Sun, Yougen Tang, Xiaobo Ji, Khalil Amine, Minhua Shao
Summary: The formation mechanism of closed pores in hard carbon anodes for sodium-ion batteries, using waste wood-derived hard carbon as a template, has been systematically established. The study shows that the high crystallinity cellulose in nature wood decomposes to form the walls of closed pores, impacting the carbon layer and influencing battery performance. The research provides insights into enhancing battery performance by understanding closed pore formation in hard carbon materials.
NATURE COMMUNICATIONS
(2023)
Article
Energy & Fuels
Xueyan Li, Zhiyuan Zhang, Lili Gong, Zhuojun Zhang, Guandong Liu, Peng Tan
Summary: Research shows that lithium-ion batteries, especially those with silicon-based anodes, undergo significant volume changes during charge and discharge. This contradicts the expected decrease in stress as the battery volume decreases. By combining experimental measurements and an improved single-particle model, this study reveals that the large volume change of the anode material and the limited diffusion of lithium-ion in the active particles result in uneven concentration distribution and anomalous stress changes. The rupture of particles during cycling also contributes to increased diffusion channels and diffusion coefficient, enabling the prediction of battery health and reducing prediction complexity.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Materials Science, Multidisciplinary
Ehsan Rahmatizad Khajehpasha, Jonas A. Finkler, Thomas D. Kuehne, S. Alireza Ghasemi
Summary: The second generation of CENT improves the treatment of electrostatic interactions by reproducing the electric potential function, adding a charge-free term to correct for energy differences, modifying the Green's function, and splitting the charge density into ionic and electronic parts. It shows promise in predicting more physical electrostatic interactions compared to the first generation.
Article
Chemistry, Physical
Xiaoya Chang, Qingzhao Chu, Dongping Chen
Summary: The anisotropic combustion of aluminum nanoparticles under flow impact is examined using reactive molecular dynamics simulations in a wide pressure range, revealing three combustion modes and two critical thresholds of energy transfer rate, with a proposed model competent in predicting combustion modes and describing energy transfer on particle surfaces.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Physics, Multidisciplinary
Xudong Wang, Yao Chen
Summary: This article investigates the joint influence of expanding medium and constant force on particle diffusion. By starting from the Langevin picture and introducing the effect of external force in two different ways, two models with different force terms are obtained. Detailed analysis and derivation yield the Fokker-Planck equations and moments for the two models. The sustained force behaves as a decoupled force, while the intermittent force changes the diffusion behavior with specific effects depending on the expanding rate of the medium.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2024)
Review
Chemistry, Multidisciplinary
Teo Lombardo, Marc Duquesnoy, Hassna El-Bouysidy, Fabian Aren, Alfonso Gallo-Bueno, Peter Bjorn Jorgensen, Arghya Bhowmik, Arnaud Demortiere, Elixabete Ayerbe, Francisco Alcaide, Marine Reynaud, Javier Carrasco, Alexis Grimaud, Chao Zhang, Tejs Vegge, Patrik Johansson, Alejandro A. Franco
Summary: This article is a critical review of the application of artificial intelligence/machine learning methods in battery research. It aims to provide a comprehensive and authoritative review that is easily understandable to the battery community. The review discusses the concepts, approaches, tools, outcomes, and challenges of using AI/ML to accelerate the design and optimization of the next generation of batteries, and intends to make these tools accessible to the chemistry and electrochemical energy sciences communities while covering various aspects of battery R&D.
Article
Chemistry, Physical
Idoia Ruiz Larramendi, Inigo Lozano, Marina Enterria, Rosalia Cid, Maria Echeverria, Sergio Rodriguez Pena, Javier Carrasco, Hegoi Manzano, Garikoitz Beobide, Imanol Landa-Medrano, Teofilo Rojo, Nagore Ortiz-Vitoriano
Summary: The use of bulky cations TBA(+) and Cs+ in Na-O-2 batteries as electrolyte additives helps stabilize sodium superoxide and promote larger NaO2 cube growth, with Cs+ showing a stronger effect. Both additives increase discharge capacity, with Cs+ providing a 50% enhancement. TBA(+) improves superoxide stabilization, but steric hindrance limits its interaction compared to Cs+. The presence of Cs+ leads to a more stable solid-electrolyte interphase, enhancing the cycle life of Na-O-2 batteries.
ADVANCED ENERGY MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Maider Zarrabeitia, Francesco Nobili, Oier Lakuntza, Javier Carrasco, Teofilo Rojo, Montse Casas-Cabanas, Miguel Angel Munoz-Marquez
Summary: This article investigates the factors contributing to the capacity fading of P2-Na-2/3[Fe1/2Mn1/2]O-2 cathode material for sodium-ion batteries. Through experimental and theoretical analysis, it is found that the observed capacity fading is mainly attributed to the structural phase transition at high voltage, which leads to an increase in bulk electronic resistance.
COMMUNICATIONS CHEMISTRY
(2022)
Article
Computer Science, Interdisciplinary Applications
Elena Akhmatskaya, Dmitri Sokolovski
Summary: This research provides a FORTRAN code for complex angular momentum analysis of resonance effects in reactive angular scattering. The code evaluates the contributions of Regge trajectories to the differential cross section using numerical and analytical methods. It represents the scattering amplitude as a sum of different components, suitable for various reaction models.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Mauricio Rincon Bonilla, Fabian A. Garcia Daza, Henry A. Cortes, Javier Carrasco, Elena Akhmatskaya
Summary: This study investigates the diffusion dynamics of Li+ through ceramic/polymer interfaces under high polymer confinement conditions. The results reveal the thermodynamic hindrance of Li+ hopping towards the polymer phase and the kinetic slowdown of Li+ from the polymer to the ceramic phase. The study also demonstrates that the overlap of polymer chains near the interface decreases the diffusivity of Li+.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
Brigette A. . Fortuin, Leire Meabe, Sergio Rodriguez Pena, Yan Zhang, Lixin Qiao, Julen Etxabe, Lorena Garcia, Hegoi Manzano, Michel Armand, Maria Martinez-Ibanez, Javier Carrasco
Summary: The chemical modification of solid polymer electrolytes in Li-metal batteries has been studied to enhance cell performance. This study investigates simultaneous chemical modification of the polymer matrix and lithium salt, examining ion coordination environments, ion transport mechanisms, and molecular speciation. By substituting F atoms with H atoms in the LiTFSI salt, lithium(difluoromethanesulfonyl) (trifluoromethanesulfonyl)imide (LiDFTFSI) and lithium bis(difluoromethanesulfonyl)imide (LiDFSI) salts are formed, promoting anion immobilization and increasing the lithium transference number. Additionally, replacing poly(ethylene oxide) (PEO) with poly(epsilon-caprolactone) (PCL) alters charge carrier speciation, affecting macroscopic properties such as Li+ conductivity and transference number.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Mathematics, Applied
Simone Rusconi, Christina Schenk, Arghir Zarnescu, Elena Akhmatskaya
Summary: Rational computer-aided design of multiphase polymer materials is crucial for various applications, and while property predictive models have been developed, they lack computational efficiency and accurate prediction of material properties. This study explores the feasibility of enhancing the performance of the LPMF PBM model by reducing its complexity through disregarding the aggregation terms. The resulting models demonstrate a significant improvement in computational efficiency compared to the original LPMF PBM.
APPLIED MATHEMATICS AND COMPUTATION
(2023)
Article
Polymer Science
Henry A. Cortes, Mauricio R. Bonilla, Ernesto E. Marinero, Javier Carrasco, Elena Akhmatskaya
Summary: The successful development of all-solid-state batteries can solve the problems faced by current Li-ion batteries, such as flammability, limited energy density, poor cyclability, and low cation transference number. Composite polymer electrolytes (CPE) with active garnet fillers have shown enhanced ionic conductivity. However, the molecular mechanism behind this phenomenon is not well understood. In this study, extensive molecular dynamics simulations are used to investigate how the dynamic electrostatic trapping of anions contributes to the overall conductivity enhancement in CPE. The optimal Li molar content of the Ga-doped Li7-3x Ga x La3Zr2O12 (Ga- x -LLZO) CPE is predicted to be 5.95.
Article
Chemistry, Multidisciplinary
Eduardo Sanchez-Diez, Lorena Garcia, Oier Arcelus, Lixin Qiao, Leire San Felices, Javier Carrasco, Michel Armand, Maria Martinez-Ibanez, Heng Zhang
Summary: Sulfonimide salts, especially hydrogen-containing sulfonimide (difluoromethanesulfonyl)(trifluoromethanesulfonyl)imide, have attracted great interest in the field of batteries due to their superior chemical/thermal stabilities and structural flexibility. This study presents the structural analysis of potassium (difluoromethanesulfonyl)(trifluoromethanesulfonyl)imide, showing that it crystallizes in an orthorhombic cell and has similar features to conventional sulfonimide salt potassium bis(trifluoromethanesulfonyl)imide. Density functional theory calculations reveal the hindrance of the conversion between trans and cis DFTFSI- anions, but the presence of K+ mitigates the energy difference by forming strong tridentate coordination with oxygen atoms in cis KDFTFSI. This work provides insights into the structure-property relations of hydrogenated sulfonimide anions and inspires the design of new anions for battery research.
FRONTIERS IN CHEMISTRY
(2023)
Article
Chemistry, Physical
Brigette A. Fortuin, Leire Meabe, Sergio Rodriguez Pena, Yan Zhang, Lixin Qiao, Julen Etxabe, Lorena Garcia, Hegoi Manzano, Michel Armand, Maria Martinez-Ibanez, Javier Carrasco
Summary: The development of Li-metal batteries has led to research on the chemical modification of solid polymer electrolytes, involving the tuning of polymer or Li salt properties to improve overall cell performance. This study focuses on the simultaneous chemical modification of both the polymer matrix and lithium salt, exploring ion coordination environments, ion transport mechanisms, and molecular speciation. By substituting F atoms with H atoms in the Li salt and exchanging PEO with PCL, the lithium transference number and charge carrier speciation can be enhanced. Molecular dynamics simulations and experimental techniques help analyze the solvation structure and synergistic effects on macroscopic properties such as Li+ conductivity and transference number.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Liliana T. Lopez Ch, Franklin Jaramillo, Jorge A. Calderon, Jose L. Tirado, Elena Akhmatskaya, Mauricio R. Bonilla
Summary: This report explores the characterization of ternary phases in the NaCl + FeCl2 system at low and high temperatures using theoretical and experimental methods. The study finds that Na2Fe3Cl8 is the only metastable ternary compound produced, and only at high temperatures. The structure and properties of Na2Fe3Cl8 are described in detail, while other ternary phases, such as Na6FeCl8 and Na2FeCl4, were not observed.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Computer Science, Artificial Intelligence
A. Gallo-Bueno, M. Reynaud, M. Casas-Cabanas, J. Carrasco
Summary: High-throughput computational materials discovery often faces the challenge of combinatorial explosion. Machine learning-aided workflows with appropriate geometrical descriptors and accurate unsupervised models can efficiently classify crystal structures with subtle structural changes and improve geometric optimization procedures.
Article
Polymer Science
Patricia Lopez-Sanchez, Ali Assifaoui, Fabrice Cousin, Josefine Moser, Mauricio R. Bonilla, Anna Strom
Summary: This study investigates the influence of glucose addition on the structure and mechanical properties of alginate solutions and calcium-alginate hydrogels. It is found that the addition of glucose can increase the gel strength and elasticity. The nanostructure of the gel remains unchanged at low glucose concentrations but undergoes changes at high concentrations. This has relevance for the design of alginate hydrogels for food and pharmaceutical applications.
