jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Linfeng Zhang | Handong Wang | Maria Carolina Muniz | Athanassios Z. Panagiotopoulos | Roberto Car | E Weinan
Source: The Journal of Chemical Physics (article, 2022-03-24)
Field: Materials Science — Materials Chemistry

A deep potential model with long-range electrostatic interactions Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make molecular simulations with the accuracy of quantum mechanical density functional theory possible at a cost only moderately higher than that of empirical force fields. However, the majority of these models lack explicit long-range interactions and fail to describe properties that derive from the Coulombic tail of the forces. To overcome this limitation, we extend the DP model by approximating the long-range electrostatic interaction between ions (nuclei + core electrons) and valence electrons with that of distributions of spherical Gaussian charges located at ionic and electronic sites. The latter are rigorously defined in terms of the centers of the maximally localized Wannier distributions, whose dependence on the local atomic environment is modeled accurately by a deep neural network. In the DP long-range (DPLR) model, the electrostatic energy of the Gaussian charge system is added to short-range interactions that are represented as in the standard DP model. The resulting potential energy surface is smooth and possesses analytical forces and virial. Missing effects in the standard DP scheme are recovered, improving on accuracy and predictive power. By including long-range electrostatics, DPLR correctly extrapolates to large systems the potential energy surface learned from quantum mechanical calculations on smaller systems. We illustrate the approach with three examples: the potential energy profile of the water dimer, the free energy of interaction of a water molecule with a liquid water slab, and the phonon dispersion curves of the NaCl crystal. Electrostatics ; Range (aeronautics) ; Statistical physics ; Water dimer ; Gaussian ; Potential energy ; Wannier function ; Physics ; Electric potential energy ; Quantum ; Phonon ; Quantum mechanics ; Chemistry ; Energy (signal processing) ; Materials science ; Molecule Machine Learning in Materials Science ; Protein Structure and Dynamics ; Advanced Chemical Physics Studies
Authors: Adil Wazeer | Apurba Das | Chamil Abeykoon | Arijit Sinha | Amit Karmakar
Source: Green Energy and Intelligent Transportation (review, 2022-11-30)
Field: Materials Science — Polymers and Plastics

Composites for electric vehicles and automotive sector: A review The automotive sector is undergoing a significant transformation to address critical challenges affecting consumers and the climate. One of the most difficult tasks is reducing the weight of vehicles in order to minimize energy consumption. A ten percent decrease in curb weight is predicted to result in a six to eight percent reduction in energy consumption. Composite materials having better strength to weight ratio are one of the finest options for planning, designing and manufacturing of the lightweight components. In automobile sector, employment of composite materials would reduce the weight of electric vehicles as well as influence their aerodynamic properties. Therefore, it would decrease the consumption of fuel as well by cutting down harmful emissions and particulate matter. Numerous developments in such technologies are studied over the last decade by automobile establishments and academic researchers. Fiber-reinforced polymers, particularly those established on glass and carbon fibers, have attracted attention of the automobile sector due to their high performance and lesser weight. This paper reviews the applications of various types of composite materials and the fabrication techniques of such composites in electric vehicles and automobiles. Furthermore, a comprehensive data breakdown of the lightweight materials statistics and figures on market analysis of high performance composite is presented. Finally, a discussion is made on the different applications of these composites. Hence, the details presented in this study should be useful for automobile companies to align with NET ZERO global mission while sustaining their businesses. Automotive industry ; Fuel efficiency ; Automotive engineering ; Composite number ; Energy consumption ; Electric energy consumption ; Computer science ; Manufacturing engineering ; Materials science ; Engineering ; Composite material ; Electric energy ; Electrical engineering ; Aerospace engineering Natural Fiber Reinforced Composites ; Mechanical Engineering and Vibrations Research ; Fiber-reinforced polymer composites
Authors: Leonardo Bertolucci Coelho | Dawei Zhang | Yves Van Ingelgem | Denis Steckelmacher | Ann Nowé | Herman Terryn
Source: npj Materials Degradation (article, 2022-01-26)
Field: Materials Science — Materials Chemistry

Reviewing machine learning of corrosion prediction in a data-oriented perspective Abstract This work provides a data-oriented overview of the rapidly growing research field covering machine learning (ML) applied to predicting electrochemical corrosion. Our main aim was to determine which ML models have been applied and how well they performed depending on the corrosion topic considered. From an extensive review of corrosion articles presenting comparable performance metrics, a ‘Machine learning for corrosion database’ was created, guiding corrosion experts and model developers in their applications of ML to corrosion. Potential research gaps and recommendations are discussed, and a broad perspective for future research paths is provided. Corrosion ; Perspective (graphical) ; Computer science ; Field (mathematics) ; Work (physics) ; Artificial intelligence ; Machine learning ; Data science ; Materials science ; Engineering ; Metallurgy ; Mechanical engineering ; Mathematics Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Concrete Corrosion and Durability
Authors: He Li | Zun Wang | Nianlong Zou | Meng Ye | Runzhang Xu | Xiaoxun Gong | Wenhui Duan | Yong Xu
Source: Nature Computational Science (article, 2022-06-23)
Field: Materials Science — Materials Chemistry

Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation The marriage of density functional theory (DFT) and deep-learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent the DFT Hamiltonian (DeepH) of crystalline materials, aiming to bypass the computationally demanding self-consistent field iterations of DFT and substantially improve the efficiency of ab initio electronic-structure calculations. A general framework is proposed to deal with the large dimensionality and gauge (or rotation) covariance of the DFT Hamiltonian matrix by virtue of locality, and this is realized by a message-passing neural network for deep learning. High accuracy, high efficiency and good transferability of the DeepH method are generally demonstrated for various kinds of material system and physical property. The method provides a solution to the accuracy-efficiency dilemma of DFT and opens opportunities to explore large-scale material systems, as evidenced by a promising application in the study of twisted van der Waals materials. Density functional theory ; Ab initio ; Hamiltonian (control theory) ; Electronic structure ; Ab initio quantum chemistry methods ; Computational chemistry ; Physics ; Statistical physics ; Quantum mechanics ; Chemistry ; Mathematics ; Molecule ; Mathematical optimization Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Advanced Chemical Physics Studies
Authors: Chuanyang Li | Yang Yang | Guoqiang Xu | Yao Zhou | Mengshuo Jia | Shao‐Long Zhong | Yu Gao | Chanyeop Park | Qiang Liu | Yalin Wang | Shakeel Akram | Xiaoliang Zeng | Yi Li | Fangwei Liang | Bin Cui | Junpeng Fang | Lingling Tang | Yulin Zeng | Xingtao Hu | Jiachen Gao | Giovanni Mazzanti | Jinliang He | Jianxiao Wang | Davide Fabiani | G. Teyssèdre | Yang Cao | Feipeng Wang | Yunlong Zi
Source: High Voltage (article, 2022-07-15)
Field: Materials Science — Materials Chemistry

Insulating materials for realising carbon neutrality: Opportunities, remaining issues and challenges Abstract The 2050 carbon‐neutral vision spawns a novel energy structure revolution, and the construction of the future energy structure is based on equipment innovation. Insulating material, as the core of electrical power equipment and electrified transportation asset, faces unprecedented challenges and opportunities. The goal of carbon neutral and the urgent need for innovation in electric power equipment and electrification assets are first discussed. The engineering challenges constrained by the insulation system in future electric power equipment/devices and electrified transportation assets are investigated. Insulating materials, including intelligent insulating material, high thermal conductivity insulating material, high energy storage density insulating material, extreme environment resistant insulating material, and environmental‐friendly insulating material, are categorised with their scientific issues, opportunities and challenges under the goal of carbon neutrality being discussed. In the context of carbon neutrality, not only improves the understanding of the insulation problems from a macro level, that is, electrical power equipment and electrified transportation asset, but also offers opportunities, remaining issues and challenges from the insulating material level. It is hoped that this paper envisions the challenges regarding design and reliability of insulations in electrical equipment and electric vehicles in the context of policies towards carbon neutrality rules. The authors also hope that this paper can be helpful in future development and research of novel insulating materials, which promote the realisation of the carbon‐neutral vision. Carbon neutrality ; Context (archaeology) ; Asset (computer security) ; Electrification ; Electric power ; Electricity ; Engineering physics ; Materials science ; Computer science ; Power (physics) ; Electrical engineering ; Engineering ; Renewable energy ; Computer security High voltage insulation and dielectric phenomena ; Advanced Battery Technologies Research ; Aerogels and thermal insulation
Authors: Yaxin Zhang | Mingbo Pu | Jinjin Jin | Xinjian Lu | Yinghui Guo | Jixiang Cai | Fei Zhang | Yingli Ha | Qiong He | Mingfeng Xu | Xiong Li | Xiaoliang Ma | Xiangang Luo
Source: Opto-Electronic Advances (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Crosstalk-free achromatic full Stokes imaging polarimetry metasurface enabled by polarization-dependent phase optimization Imaging polarimetry is one of the most widely used analytical technologies for object detection and analysis. To date, most metasurface-based polarimetry techniques are severely limited by narrow operating bandwidths and inevitable crosstalk, leading to detrimental effects on imaging quality and measurement accuracy. Here, we propose a crosstalk-free broadband achromatic full Stokes imaging polarimeter consisting of polarization-sensitive dielectric metalenses, implemented by the principle of polarization-dependent phase optimization. Compared with the single-polarization optimization method, the average crosstalk has been reduced over three times under incident light with arbitrary polarization ranging from 9 μm to 12 μm, which guarantees the measurement of the polarization state more precisely. The experimental results indicate that the designed polarization-sensitive metalenses can effectively eliminate the chromatic aberration with polarization selectivity and negligible crosstalk. The measured average relative errors are 7.08%, 8.62%, 7.15%, and 7.59% at 9.3, 9.6, 10.3, and 10.6 μm, respectively. Simultaneously, the broadband full polarization imaging capability of the device is also verified. This work is expected to have potential applications in wavefront detection, remote sensing, light-field imaging, and so forth. Achromatic lens ; Polarimetry ; Optics ; Polarization (electrochemistry) ; Stokes parameters ; Polarimeter ; Physics ; Broadband ; Wavefront ; Materials science ; Optoelectronics ; Scattering Metamaterials and Metasurfaces Applications ; Optical Polarization and Ellipsometry ; Orbital Angular Momentum in Optics
Authors: Joost N. H. Reek | Bas de Bruin | Sonja Pullen | Tiddo J. Mooibroek | Alexander M. Kluwer | Xavier Caumes
Source: Chemical Reviews (review, 2022-05-20)
Field: Chemistry — Inorganic Chemistry

Transition Metal Catalysis Controlled by Hydrogen Bonding in the Second Coordination Sphere Transition metal catalysis is of utmost importance for the development of sustainable processes in academia and industry. The activity and selectivity of metal complexes are typically the result of the interplay between ligand and metal properties. As the ligand can be chemically altered, a large research focus has been on ligand development. More recently, it has been recognized that further control over activity and selectivity can be achieved by using the "second coordination sphere", which can be seen as the region beyond the direct coordination sphere of the metal center. Hydrogen bonds appear to be very useful interactions in this context as they typically have sufficient strength and directionality to exert control of the second coordination sphere, yet hydrogen bonds are typically very dynamic, allowing fast turnover. In this review we have highlighted several key features of hydrogen bonding interactions and have summarized the use of hydrogen bonding to program the second coordination sphere. Such control can be achieved by bridging two ligands that are coordinated to a metal center to effectively lead to supramolecular bidentate ligands. In addition, hydrogen bonding can be used to preorganize a substrate that is coordinated to the metal center. Both strategies lead to catalysts with superior properties in a variety of metal catalyzed transformations, including (asymmetric) hydrogenation, hydroformylation, C-H activation, oxidation, radical-type transformations, and photochemical reactions. Chemistry ; Coordination sphere ; Transition metal ; Catalysis ; Hydrogen bond ; Coordination complex ; Metal ; Combinatorial chemistry ; Crystallography ; Nanotechnology ; Organic chemistry ; Molecule Metal-Organic Frameworks: Synthesis and Applications ; Crystallography and molecular interactions ; Asymmetric Hydrogenation and Catalysis
Authors: Saquib Waheed | Zhibin Li | Fangyingnan Zhang | Anna Chiarini | Ubaldo Armato | Jun Wu
Source: Journal of Nanobiotechnology (review, 2022-08-31)
Field: Materials Science — Biomaterials

Engineering nano-drug biointerface to overcome biological barriers toward precision drug delivery The rapid advancement of nanomedicine and nanoparticle (NP) materials presents novel solutions potentially capable of revolutionizing health care by improving efficacy, bioavailability, drug targeting, and safety. NPs are intriguing when considering medical applications because of their essential and unique qualities, including a significantly higher surface to mass ratio, quantum properties, and the potential to adsorb and transport drugs and other compounds. However, NPs must overcome or navigate several biological barriers of the human body to successfully deliver drugs at precise locations. Engineering the drug carrier biointerface can help overcome the main biological barriers and optimize the drug delivery in a more personalized manner. This review discusses the significant heterogeneous biological delivery barriers and how biointerface engineering can promote drug carriers to prevail over hurdles and navigate in a more personalized manner, thus ushering in the era of Precision Medicine. We also summarize the nanomedicines' current advantages and disadvantages in drug administration, from natural/synthetic sources to clinical applications. Additionally, we explore the innovative NP designs used in both non-personalized and customized applications as well as how they can attain a precise therapeutic strategy. Biointerface ; Nanomedicine ; Drug delivery ; Nanotechnology ; Personalized medicine ; Computer science ; Risk analysis (engineering) ; Biochemical engineering ; Medicine ; Engineering ; Materials science ; Bioinformatics ; Nanoparticle ; Biology Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Graphene and Nanomaterials Applications
Authors: Leepica Kapoor | Andrew J. Simkin | C. George Priya Doss | Ramamoorthy Siva
Source: BMC Plant Biology (article, 2022-01-11)
Field: Chemistry — Organic Chemistry

Fruit ripening: dynamics and integrated analysis of carotenoids and anthocyanins This review emphasizes the role of pigments as an asset to a ripened fruit as they augment the nutritive value, antioxidant levels and the net carbon gain of fruits; pigments are a source for fruit biofortification have tremendous industrial value along with being a tool to predict the harvest. This report will be of great utility to the harvesters, traders, consumers, and natural product divisions to extract the leading nutraceutical and industrial potential of preferred pigments biosynthesized at different fruit ripening stages. Nutraceutical ; Carotenoid ; Ripening ; Biofortification ; Biological pigment ; Pigment ; Antioxidant Edible Oils Quality and Analysis ; Postharvest Quality and Shelf Life Management ; Antioxidant Activity and Oxidative Stress
Authors: Hanjing Xue | Xiang Gao | Moaaz K. Seliem | Mohamed Mobarak | Ruitao Dong | Xuemei Wang | Kunli Fu | Qun Li | Zichao Li
Source: Chemical Engineering Journal (article, 2022-08-24)
Field: Materials Science — Materials Chemistry

Efficient adsorption of anionic azo dyes on porous heterostructured MXene/biomass activated carbon composites: Experiments, characterization, and theoretical analysis via advanced statistical physics models Adsorption ; Activated carbon ; Chemical engineering ; Cationic polymerization ; Langmuir adsorption model ; Materials science ; Molecule ; Porosity ; Chemistry ; Composite material ; Organic chemistry ; Polymer chemistry MXene and MAX Phase Materials ; Graphene research and applications ; Graphene and Nanomaterials Applications
Authors: Ajit Khosla | Sonu Sonu | Hafiz Taimoor Ahmed Awan | Karambir Singh | Gaurav Gaurav | Rashmi Walvekar | Zhenhuan Zhao | Ajeet Kaushik | Mohammad Khalid | Vishal Chaudhary
Source: Advanced Science (review, 2022-10-31)
Field: Materials Science — Materials Chemistry

Emergence of MXene and MXene–Polymer Hybrid Membranes as Future‐ Environmental Remediation Strategies The continuous deterioration of the environment due to extensive industrialization and urbanization has raised the requirement to devise high-performance environmental remediation technologies. Membrane technologies, primarily based on conventional polymers, are the most commercialized air, water, solid, and radiation-based environmental remediation strategies. Low stability at high temperatures, swelling in organic contaminants, and poor selectivity are the fundamental issues associated with polymeric membranes restricting their scalable viability. Polymer-metal-carbides and nitrides (MXenes) hybrid membranes possess remarkable physicochemical attributes, including strong mechanical endurance, high mechanical flexibility, superior adsorptive behavior, and selective permeability, due to multi-interactions between polymers and MXene's surface functionalities. This review articulates the state-of-the-art MXene-polymer hybrid membranes, emphasizing its fabrication routes, enhanced physicochemical properties, and improved adsorptive behavior. It comprehensively summarizes the utilization of MXene-polymer hybrid membranes for environmental remediation applications, including water purification, desalination, ion-separation, gas separation and detection, containment adsorption, and electromagnetic and nuclear radiation shielding. Furthermore, the review highlights the associated bottlenecks of MXene-Polymer hybrid-membranes and its possible alternate solutions to meet industrial requirements. Discussed are opportunities and prospects related to MXene-polymer membrane to devise intelligent and next-generation environmental remediation strategies with the integration of modern age technologies of internet-of-things, artificial intelligence, machine-learning, 5G-communication and cloud-computing are elucidated. MXenes ; Environmental remediation ; Membrane ; Desalination ; Materials science ; Nanotechnology ; Polymer ; Chemistry ; Composite material ; Contamination MXene and MAX Phase Materials ; Graphene research and applications ; Graphene and Nanomaterials Applications
Authors: Mengrao Tang | Jiaming Li | Yu Wang | Wenjuan Han | Shichong Xu | Ming Lu | Wei Zhang | Haibo Li
Source: Symmetry (article, 2022-10-24)
Field: Materials Science — Materials Chemistry

Surface Terminations of MXene: Synthesis, Characterization, and Properties MXene, 2D transition metal carbides, nitrides, and carbonitrides with a unique 2D structure, inspired a series of function applications related to energy storage and conversion, biometrics and sensing, lighting, purification, and separation. Its surface terminations are confined by the adjacent MXene layers, and form the 2D planar space with symmetrical surfaces, which is similar to a 2D nanoreactor that can be utilized and determined MXene’s function. Based on the working principle, surface and interface play critical roles in the ion intercalation, physical/chemical adsorption, and chemical reaction process, and show significant effects on MXene’s properties and functions. Although there have been some reviews on MXene, less attention has been paid to the underlying principle of the involved surface chemistry, controllable design, and resultant properties. Herein, the regulation methods, characterization techniques, and the effects on properties of MXene surface terminations were summarized to understand the surface effects, and the relationship between the terminations and properties. We expected this review can offer the route for a series of ongoing studies to address the MXene surface environment and the guidelines for MXene’s application. Nanoreactor ; MXenes ; Characterization (materials science) ; Materials science ; Intercalation (chemistry) ; Nanotechnology ; Surface (topology) ; Nitride ; Adsorption ; Transition metal ; Chemistry ; Physical chemistry ; Inorganic chemistry ; Catalysis ; Layer (electronics) MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene research and applications