Review
Materials Science, Multidisciplinary
Heather J. Kulik, Pratyush Tiwary
Summary: In this themed collection, we provide a broad review of recent progress in the application of AI/ML in computational materials science and materials science as a whole. The collection includes articles from leaders in the field of applying AI/ML, collectively referred to as ML, showcasing the critical advancements in various aspects of materials science achieved through ML approaches, such as electron microscopy, energy material design, crystal nucleation and growth, force field modeling, and more.
Article
Chemistry, Multidisciplinary
Jun Harada, Haruka Takahashi, Rin Notsuka, Mika Takehisa, Yukihiro Takahashi, Tomoyasu Usui, Hiroki Taniguchi
Summary: A new ionic molecular ferroelectric crystal with remarkable malleability and multiaxial ferroelectricity is discovered, which can be processed into transparent bulk crystalline plates with high ferroelectric performance and spontaneous polarization. This material represents a promising functional material due to its large-scale availability and processability into various bulk crystalline forms.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Nanoscience & Nanotechnology
Tom Barnowsky, Arkady V. Krasheninnikov, Rico Friedrich
Summary: In this study, a new group of non-van der Waals 2D materials with ultra low exfoliation energies derived from non-layered crystals is presented. The calculated results show that the exfoliation energies of these materials are close to traditional van der Waals bound 2D compounds. The candidates with the lowest energies, 2D SbTlO3 and MnNaCl3, exhibit appealing electronic, potential topological, and magnetic features.
ADVANCED ELECTRONIC MATERIALS
(2023)
Article
Computer Science, Interdisciplinary Applications
Dou Du, Taylor J. Baird, Sara Bonella, Giovanni Pizzi
Summary: This paper introduces the OSSCAR platform, which provides an open collaborative environment for students and researchers to develop and access educational resources. By combining standard software tools with custom domain-specific ones, OSSCAR aims to minimize the efforts in creating and using new educational material. Examples from courses in physics, chemistry, and materials science are shown to demonstrate the interactivity and style of OSSCAR. The tools presented are easy to use and create a uniform and open environment exploitable by a large community.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Engineering, Mechanical
Scott Monismith, Jianmin Qu
Summary: This paper investigated the diffusive response of LLZO under uniaxial stress conditions at 1000 K using classical molecular dynamics simulations. The transition from cubic to tetragonal LLZO was found to occur at specific compression and tension stresses, and the activation energy for diffusion increased with the applied stress.
EXTREME MECHANICS LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Yifei Wang, Cong-Long Yuan, Wenbin Huang, Pei-Zhi Sun, Binghui Liu, Hong-Long Hu, Zhigang Zheng, Yan-Qing Lu, Quan Li
Summary: Manual intervention in self-organizing soft matter to achieve desired structures is a complex and important project. This study presents a simple method for programming optical jigsaw puzzles using pixelated holographic surface reliefs, enabling the manufacturing of programmable soft materials with tailored functions. The multiscale jigsaw puzzles exhibit unprecedented stability and durability, providing a prospective framework for customized adaptive photonic architectures. This work demonstrates a reliable and efficient approach for assembling soft matter, unlocking the full potential of stimuli-responsive systems, and inspiring advancements in soft photonics and related fields.
ADVANCED MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Yifei Wang, Binghui Liu, Pei-Zhi Sun, Hong-Long Hu, Cong-Long Yuan, Mengting Huang, Zhigang Zheng
Summary: Engineering the properties of light with multi-channel planar elements enables independent spectral response and provides a solid foundation for image steganography techniques. A versatile image steganography system based on soft material is proposed, which allows arbitrary independent images multiplexing in a single-size element with high fidelity. The stimuli-responsiveness of liquid crystals provides a new level of control over the transmitted spectrum, leading to promising applications in various fields.
ADVANCED OPTICAL MATERIALS
(2023)
Review
Materials Science, Multidisciplinary
Johannes Gierschner, Junqing Shi, Begona Milian-Medina, Daniel Roca-Sanjuan, Shinto Varghese, SooYoung Park
Summary: This work carefully examines all intramolecular and intermolecular factors affecting radiative and nonradiative processes in crystalline all-organic molecular solids, starting from molecular properties, to provide guidelines for targeted molecular materials design.
ADVANCED OPTICAL MATERIALS
(2021)
Article
Chemistry, Physical
Huaizhe Yu, Kunlun Wang, Tibor Szilvasi, Karthik Nayani, Nanqi Bao, Robert J. Twieg, Manos Mavrikakis, Nicholas L. Abbott
Summary: Soft matter with programmed macroscopic responses to molecular analytes, such as the nematic liquid crystal composition described in this study, shows potential utility in health and safety contexts. The composition undergoes a distinct phase transition in response to organoamine vapors, with the formation of long-lasting metastable nematic phases. By utilizing experimental and computational methods, it was concluded that a one-to-one heterodimer is the dominant species in this LC composition, offering a chemically selective way to report the presence of volatile amines.
Article
Chemistry, Multidisciplinary
Rico Friedrich, Mandi Ghorbani-Asl, Stefano Curtarolo, Arkady Krasheninnikov
Summary: This study outlines a method based on structural prototypes to filter a database and identify a group of binary and ternary candidate materials. The oxidation state of surface cations is found to regulate the exfoliation energy, providing a useful descriptor for synthesizing new 2D materials and offering guidance for experiments. These candidates exhibit appealing electronic, optical, and magnetic properties, making them particularly suitable for spintronics and other applications.
Article
Chemistry, Multidisciplinary
Yusu Chen, Qifeng Wang, Carolyn E. Mills, Johanna G. Kann, Kenneth R. Shull, Danielle Tullman-Ercek, Muzhou Wang
Summary: The newly developed high-throughput colorimetric adhesion screening method uses a common laboratory centrifuge, multiwell plates, and microparticles to reduce the cost of materials testing and achieve efficient screening. With its simplicity, low cost, and large dynamic range, this method has the potential to change the landscape of adhesive material characterization.
ACS CENTRAL SCIENCE
(2021)
Article
Chemistry, Physical
Amir Kordijazi, Hathibelagal M. Roshan, Arushi Dhingra, Marco Povolo, Pradeep K. Rohatgi, Michael Nosonovsky
Summary: The study found that droplet size has no significant impact on CA, while composition, surface roughness, and time interval show correlations with CA. Surface roughness was identified as the main predictor of CA, with the low coefficient of determination in linear regression analysis indicating non-linearity.
SURFACE INNOVATIONS
(2021)
Review
Chemistry, Multidisciplinary
Naihua Miao, Zhimei Sun
Summary: Magnetic materials have long been a focus in materials physics and chemistry, with 2D magnets emerging as a promising family with atomically thin thickness for future applications in spintronic devices. Recent advancements in theory, simulations, and experiments have made notable progress in understanding and utilizing 2D magnets, particularly in van der Waals materials and heterojunctions. The discussion of possible directions for future investigation is expected to inspire increased interest in the development and applications of 2D magnets and spintronic devices.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2022)
Editorial Material
Multidisciplinary Sciences
Rohit Batra
Summary: This article introduces a machine learning strategy for training predictive models of material properties using multi-fidelity data, which takes advantage of the fact that data are often collected in different ways with varying levels of accuracy. The approach was used to build a model that predicts a key property of materials.
Article
Chemistry, Multidisciplinary
Tingting Ye, Jiacheng Wang, Yiding Jiao, Luhe Li, Er He, Lie Wang, Yiran Li, Yanjing Yun, Dan Li, Jiang Lu, Hao Chen, Qianming Li, Fangyan Li, Rui Gao, Huisheng Peng, Ye Zhang
Summary: The study introduces the first ultrasoft batteries based on hydrogels, which exhibit Young's moduli perfectly matching skin and organs like the heart. These batteries achieve high specific capacities in different types of all-hydrogel batteries and demonstrate high stability and biocompatibility for wearable and implantable applications. They provide a pathway for designing power sources with matched mechanical properties for wearable and implantable electronics.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Jack Weis, Francesco Sciortino, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti
Summary: Recent experiments and numerical simulations have provided support to the hypothesis that a second critical point exists in deeply supercooled water. In particular, a study has found that a liquid-liquid critical point can be located using a model parameterized solely based on ab initio calculations. This finding is important for understanding the phase behavior of supercooled water.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Andreas Neophytou, Dwaipayan Chakrabarti, Francesco Sciortino
Summary: This article demonstrates through experiments that the liquid-liquid phase transition in tetrahedral networks can be described as a transition between an unentangled, low-density liquid and an entangled, high-density liquid, with a clear topological distinction between the two phases.
Article
Physics, Multidisciplinary
Lorenzo Rovigatti, Francesco Sciortino
Summary: Single-chain nanoparticles are polymeric objects with special structures, and the phase transition can be controlled by designing the arrangement of reactive monomers. The study of this structure is of great significance for controlling polymer bonding.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Physical
E. Lattuada, T. Pietrangeli, F. Sciortino
Summary: In this experiment, we investigated the equilibrium gel formation in a binary mixture of DNA nanostars. We found that two interpenetrating unconnected gels formed in the sample on cooling, with each gel forming at a temperature controlled by the selected binding DNA sequence. The dynamic light scattering correlation functions showed a non-common three-step relaxation process.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Xhorxhina Shaulli, Rodrigo Rivas-Barbosa, Maxime J. Bergman, Chi Zhang, Nicoletta Gnan, Frank Scheffold, Emanuela Zaccarelli
Summary: Super-resolution microscopy is used to investigate the internal structure of microgels and their response to temperature changes. The study combines direct stochastic optical reconstruction microscopy and molecular dynamics simulations to analyze the behavior of microgels on hydrophilic and hydrophobic surfaces. The results provide important insights for using this technique in studying more complex systems.
Article
Chemistry, Physical
Valerio Sorichetti, Andrea Ninarello, Jose Ruiz-Franco, Virginie Hugouvieux, Emanuela Zaccarelli, Cristian Micheletti, Walter Kob, Lorenzo Rovigatti
Summary: We used simulations to self-assemble polymer networks with a mixture of bivalent and tri- or tetravalent patchy particles, resulting in an exponential strand length distribution similar to experimental cross-linked systems. The fractal structure of the network depends on the assembly number density, but systems with the same mean valence and assembly density have the same structural properties. We also examined the dynamics of long strands using the tube model and found a relation between the localization lengths and shear modulus.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Riccardo Foffi, Francesco Sciortino
Summary: Multiple numerical studies have confirmed the existence of a liquid-liquid critical point and proposed various structural indicators to describe the associated phase transition. Analyzing simulations of near-critical supercooled water, it is found that most indicators are strongly correlated to density, suggesting a tight coupling between apparently distinct structural degrees of freedom near the critical point.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Multidisciplinary
Fabian Hagemans, Fabrizio Camerin, Nabanita Hazra, Janik Lammertz, Frederic Dux, Giovanni Del Monte, Olli-Ville Laukkanen, Jerome J. Crassous, Emanuela Zaccarelli, Walter Richtering
Summary: Hollow microgels are interesting model systems that can deform, interpenetrate, and shrink under certain conditions. In this study, microgels with a micrometer-sized cavity were characterized using fluorescence microscopy techniques. It was found that these microgels reversibly buckle above a critical osmotic pressure, unlike smaller hollow microgels which deswell at high volume fractions. Simulations confirmed the buckling transition and suggested that a thin shell model theory can describe the behavior of these microgels. The microgels, referred to as microgel capsules, can be used to probe interfacial properties and mimic anisotropic responsive biological systems.
Article
Chemistry, Physical
Camilla Beneduce, Diogo E. P. Pinto, Petr Sulc, Francesco Sciortino, John Russo
Summary: This study investigates the nucleation process of a binary mixture of patchy particles designed to nucleate into a diamond lattice. By combining Gibbs-ensemble simulations and direct nucleation simulations, the role of the liquid-gas metastable phase diagram on the nucleation process is revealed. The strongest enhancement of crystallization is found to occur at an azeotropic point with the same stoichiometric composition of the crystal.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Editorial Material
Chemistry, Physical
Michele Ceriotti, Lasse Jensen, David E. Manolopoulos, Todd Martinez, David R. Reichman, Francesco Sciortino, C. David Sherrill, Qiang Shi, Carlos Vega, Lai-Sheng Wang, Emily A. Weiss, Xiaoyang Zhu, Jenny Stein, Tianquan Lian
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Francesco Guidarelli Mattioli, Francesco Sciortino, John Russo
Summary: We propose a new neural network potential that incorporates atomic fingerprints based on both two- and three-body contributions. These fingerprints probe distances and local orientational order. The training process of the proposed potential is simplified by using a small set of tunable parameters for the fingerprints. This approach improves the overall accuracy of the network representation and successfully reproduces the behavior of the mW model of water.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Francesco Guidarelli Mattioli, Francesco Sciortino, John Russo
Summary: Neural network potentials (NNPs) are increasingly used to study long time scale processes, such as crystal nucleation. It is unclear whether NN potentials trained on equilibrium liquid states can accurately describe nucleation processes. In this study, a NNP trained on a classical three-body potential for water accurately reproduces nucleation rates and free energy barriers, supporting the use of NNPs for studying nucleation events.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Medicine, Research & Experimental
Nicholas Skar-Gislinge, Fabrizio Camerin, Anna Stradner, Emanuela Zaccarelli, Peter Schurtenberger
Summary: Monoclonal antibody solutions have the potential to become an important therapeutic tool in the future. However, formulating stable solutions suitable for patient self-administration presents challenges due to viscosity increase at high concentrations. Through the characterization of clusters, we establish a link between microscopic molecular details and the properties of antibody solutions. Our findings provide insights into the self-assembly of monoclonal antibodies, which can guide the formulation of stable and effective solutions.
MOLECULAR PHARMACEUTICS
(2023)
Article
Multidisciplinary Sciences
Diogo E. P. Pinto, Petr Sulc, Francesco Sciortino, John Russo
Summary: The control over self-assembly of complex structures, particularly at the colloidal scale, has been a significant challenge in material science. The formation of amorphous aggregates often disrupts the desired assembly pathway. In this study, we investigate the self-assembly problem of three Archimedean shells using patchy particles as model building blocks. By recasting the assembly problem as a Boolean satisfiability problem, we find effective designs and selectively suppress unwanted structures.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Chemistry, Physical
Jose Ruiz-Franco, Rodrigo Rivas-Barbosa, Mayra A. A. Lara-Pena, Jose R. Villanueva-Valencia, Angel Licea-Claverie, Emanuela Zaccarelli, Marco Laurati
Summary: We investigated the interactions and inter-particle arrangements of concentrated dispersions of PNIPAM-PEGMA microgels during the volume phase transition. The scattering data of moderately concentrated dispersions were accurately modeled using a star polymer form factor and static structure factors calculated from simulations. The presence of charges in the system due to the use of an ionic initiator in the synthesis caused the radius of gyration and blob size of the particles to decrease with increasing effective packing fraction below the VPT temperature.
