jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chi-Kwong Li | Kevin Wu | Zherui Zhang
Source: arXiv (Cornell University) (preprint, 2024-07-29)
Field: Materials Science — Materials Chemistry

Efficient Circuit-Based Quantum State Tomography via Sparse Entry Optimization Many quantum states arising in algorithms and physical systems occupy only a small, structured subset of the exponentially large Hilbert space, yet standard quantum state tomography fails to exploit this structure. We present an efficient circuit-based tomography framework for pure quantum states that are sparse in a computational basis. For an $n$-qubit state supported on $k$ basis elements, the protocol reconstructs all amplitudes using $1 + 2(k-1)$ measurement settings. The method admits both entanglement-assisted and entanglement-free implementations, enabling explicit tradeoffs between two-qubit gate usage and statistical noise. We derive bounds on the required number of CNOT gates from the combinatorial structure of the state support and analyze their effect on reconstruction infidelity. The framework extends naturally to closed-system process tomography and is validated via numerical simulations using Qiskit. Quantum tomography ; Quantum ; Tomography ; State (computer science) ; Computer science ; Parallel computing ; Algorithm ; Quantum state ; Physics ; Quantum mechanics ; Optics Electronic and Structural Properties of Oxides ; Integrated Circuits and Semiconductor Failure Analysis ; Quantum Computing Algorithms and Architecture
Authors: Andrea Giudici | Weicheng Huang | Qiong Wang | Yuzhe Wang | Mingchao Liu | Sameh Tawfick | Dominic Vella
Source: arXiv (Cornell University) (preprint, 2024-11-21)
Field: Materials Science — Polymers and Plastics

How do imperfections cause asymmetry in elastic snap-through? A symmetrically-buckled arch whose boundaries are clamped at an angle has two stable equilibria: an inverted and a natural state. When the distance between the clamps is increased (i.e. the confinement is decreased) the system snaps from the inverted to the natural state. Depending on the rate at which the confinement is decreased ('unloading'), the symmetry of the system during snap-through may change: slow unloading results in snap-through occurring asymmetrically, while fast unloading results in a symmetric snap-through. It has recently been shown [Wang et al., Phys. Rev. Lett. 132, 267201 (2024)] that the transient asymmetry at slow unloading rates is the result of the amplification of small asymmetric precursor oscillations (shape perturbations) introduced dynamically to the system, even when the system itself is perfectly symmetric. In reality, however, imperfections, such as small asymmetries in the boundary conditions, are present too. Using numerical simulations and a simple toy model, we discuss the relative importance of intrinsic imperfections and initial asymmetric shape perturbations in determining the transient asymmetry observed. We show that, for small initial perturbations, the magnitude of the asymmetry grows in proportion to the size of the intrinsic imperfection but that, when initial shape perturbations are large, intrinsic imperfections are unimportant - the asymmetry of the system is dominated by the transient amplification of the initial asymmetric shape perturbations. We also show that the dominant origin of asymmetry changes the way that asymmetry grows dynamically. Our results may guide engineering and design of snapping beams used to control insect-sized jumping robots. Asymmetry ; Snap ; Economics ; Physics ; Computer science ; Particle physics Textile materials and evaluations
Authors: P.‐G. Reinhard | Jared O’Neal | Stefan M. Wild | W. Nazarewicz
Source: arXiv (Cornell University) (preprint, 2024-02-23)
Field: Materials Science — Materials Chemistry

Extended Fayans energy density functional: optimization and analysis The Fayans energy density functional (EDF) has been very successful in describing global nuclear properties (binding energies, charge radii, and especially differences of radii) within nuclear density functional theory. In a recent study, supervised machine learning methods were used to calibrate the Fayans EDF. Building on this experience, in this work we explore the effect of adding isovector pairing terms, which are responsible for different proton and neutron pairing fields, by comparing a 13D model without the isovector pairing term against the extended 14D model. At the heart of the calibration is a carefully selected heterogeneous dataset of experimental observables representing ground-state properties of spherical even-even nuclei. To quantify the impact of the calibration dataset on model parameters and the importance of the new terms, we carry out advanced sensitivity and correlation analysis on both models. The extension to 14D improves the overall quality of the model by about 30%. The enhanced degrees of freedom of the 14D model reduce correlations between model parameters and enhance sensitivity. Energy (signal processing) ; Computer science ; Mathematics ; Statistics Machine Learning in Materials Science
Authors: Ruomei Liu | Shangzhe Li | He Zhu | Yue Hou | Xingyu Peng | Haitao Yuan | Junran Wu | Ke Xu
Source:  (article, 2024-12-03)
Field: Materials Science — Materials Chemistry

IPM: Information Lossless Pre-training Strategy for Molecular Property Prediction Given the pivotal role of molecular property prediction in drug development and material science, graph self-supervised learning has been implemented in molecular representation learning to compensate for the shortage of labeled molecules. However, current proposed methods often focus on designing data augmentation schemes and leveraging domain knowledge to improve performance, which inevitably leads to molecular semantics loss and limited generalization capability. To the end, we propose IPM, an Information lossless Pretraining strategy for Molecular property prediction that leverages the information of both the original graph and line graph of molecules. Specifically, by contrasting the given graph with the corresponding line graph, the graph encoder can fully learn the generic molecular semantic representation without profound domain knowledge. We also design a new message-passing scheme that retains information consistency during message passing between two kinds of graphs. Additionally, we present two graph contrastive losses for performance fixing and over-smoothing prevention during the learning process. Experimental results on multiple regression tasks for molecular property prediction demonstrate the effectiveness of IPM against state-of-the-art (SOTA) methods. Lossless compression ; Property (philosophy) ; Computer science ; Training (meteorology) ; Artificial intelligence ; Data compression Machine Learning in Materials Science
Authors: Francesco Carulli | Andrea Erroi | Francesco Bruni | Matteo L. Zaffalon | Mingming Liu | Roberta Pascazio | Abeer M. Adel | Federico Catalano | Alessia Cemmi | Ilaria Di Sarcina | Francesca Rossi | L. Lazzarini | D. Manno | Ivan Infante | Liang Li | Sergio Brovelli
Source: arXiv (Cornell University) (preprint, 2024-11-26)
Field: Materials Science — Materials Chemistry

Resurfaced CsPbBr3 Nanocrystals Enable Free Radical Thermal Polymerization of Efficient Ultrafast Polyvinyl Styrene Nanocomposite Scintillators Lead halide perovskite nanocrystals (LHP-NCs) embedded in a plastic matrix are highly promising for a variety of photonic technologies and are quickly gaining attention as ultrafast, radiation-resistant nanoscintillators for radiation detection. However, advancements in LHP-NC-based photonics are hindered by their well-known thermal instability, which makes them unsuitable for industrial thermally activated mass polymerization processes - crucial for creating polystyrene-based scintillating nanocomposites. In this study, we address this challenge by presenting the first thermal nanocomposite scintillators made from CsPbBr3 NCs passivated with fluorinated ligands that remain attached to the particles surfaces even at high temperatures, enabling their integration into mass-cured polyvinyl toluene without compromising optical properties. Consequently, these nanocomposites demonstrate scintillation light yields reaching 10,400 photons/MeV, sub-nanosecond scintillation kinetics, and remarkable radiation resilience, able to withstand gamma radiation doses of up to 1 MGy. This performance not only meets but also exceeds the scintillation of plastic scintillators, despite the radiation-induced damage to the host matrix. Nanocomposite ; Styrene ; Materials science ; Polystyrene ; Polymer chemistry ; Scintillator ; Polymerization ; Thermal ; Radical polymerization ; Chemical engineering ; Copolymer ; Nanotechnology ; Polymer ; Composite material ; Physics ; Optics Luminescence Properties of Advanced Materials ; Perovskite Materials and Applications ; Radiation Detection and Scintillator Technologies
Authors: Maria Ley-Flores | Archit Chabbi | Riccardo Alessandri | Sam Marsden | Isabella Vettese | Stuart J. Rowan | Juan Pablo
Source: arXiv (Cornell University) (preprint, 2024-04-14)
Field: Materials Science — Polymers and Plastics

Numerical Study of Cleavable Bond-Modified Polyethylene for Circular Polymer Design There is considerable interest in designing new polymeric materials with built-in mechanisms for recycling. In this work, we present a systematic exploration of several polyethylene-based polymers that contain strategically incorporated cleavable bonds that are susceptible to chemical degradation. We consider ten distinct telechelic functionalities across varying chain lengths: ester, aromatic ester, anhydride, carbonate, urethane, siloxane, oxalate, acetal, urea, and amide linkages. Our study is focused on the effects of cleavable bonds on density, diffusion, enthalpy, and melting temperatures. We also examine the crystallization process. These are key properties for polymer processing and, by comparing them to those of linear polyethylene, we establish a platform that will help guide future synthetic efforts towards the design of sustainable plastics with performance comparable to that of traditional, high-performance polyolefin-based materials. Polyolefin ; Materials science ; Polymer ; Polyethylene ; Chemical engineering ; Siloxane ; Polymer chemistry ; Crystallization ; Organic chemistry ; Polymer science ; Composite material ; Chemistry Polymer crystallization and properties ; biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization
Authors: Difei Leng | Qiuyan Fu | Y.J. Ge | Chenhao He | Yang Lv | Xiangguo Li
Source: Materials (article, 2024-02-08)
Field: Materials Science — Materials Chemistry

Cs+ Promoting the Diffusion of K+ and Inhibiting the Generation of Newberyite in Struvite-K Cements: Experiments and Molecular Dynamics Simulation Calculations Struvite-K cements, also called magnesium potassium phosphate cements (MKPCs), are applicable for particular applications, especially the immobilization of radioactive Cs<sup>+</sup> in the nuclear industry. This work focuses on how Cs<sup>+</sup> affects the hydration mechanism of struvite-K cements because newberyite and brucite in the hydration products are deemed to be risky products that result in cracking. Experiments and molecular dynamics simulations showed that Cs<sup>+</sup> promoted the diffusion of K<sup>+</sup> to the surface of MgO, which greatly facilitates the formation of more K-struvite crystals, inhibiting the formation of newberyite and brucite. A total of 0.02 M Cs<sup>+</sup> resulted in a 40.44%, 13.93%, 60.81%, and 32.18% reduction in the amount of newberyite and brucite, and the Cs immobilization rates were 99.07%, 99.84%, 99.87%, and 99.83% when the ratios of Mg/P were 1, 3, 5, and 7, respectively. This provides new evidence of stability for struvite-K cements on radioactive Cs<sup>+</sup> immobilization. Surprisingly, another new crystal, [CsPO<sub>3</sub>·H<sub>2</sub>O]<sub>4</sub>, was found to be a dominating Cs-containing phase in Cs-immobilizing struvite-K cements, in addition to Cs-struvite. Struvite ; Brucite ; Magnesium ; Diffusion ; Materials science ; Potassium ; Phase (matter) ; Nuclear chemistry ; Chemical engineering ; Chemistry ; Metallurgy ; Organic chemistry ; Thermodynamics Magnesium Oxide Properties and Applications ; Chemical Synthesis and Characterization ; Layered Double Hydroxides Synthesis and Applications
Authors: R. P. Singh | Prashant Shrivastava | Mahendra Singh Bhadauriya
Source: Oriental Journal Of Chemistry (article, 2024-04-30)
Field: Chemistry — Inorganic Chemistry

Quantum Chemical Computation on Molecular Structure, Vibrational Spectra, Hirschfield Surface, HOMO–LUMO and MEP Analysis of Biologically Active Benzyl Hydrazinecarbodithioate In this study benzyl hydrazinecarbodithioate (BHDTC) has been subjected to computational calculations. Density functional theory (DFT) , Hartree fock (HF) methods with split-valence triple-zeta 6-311G(3df,3pd) Pople style basis sets and semi-empirical methods, Modified neglect of diatomic overlap (MNDO), Parametric method 3 (PM3), Austin model 1 (AM1), Recife model 1 (RM1), Parametric method 6 (PM6) and Parametric method 7 (PM7) were utilized to investigate various properties of BHDTC like, structural parameters, electronegativity (χ), hardness (η), softness (S), HOMO, (LUMO), Ionization potential (I), Hirshfeld surface and molecular electrostatic potential (MEP) analysis. DFT/Becke, 3-parameter, Lee–Yang–Parr (B3LYP) approach was also utilized to get theoretical infrared frequencies. The experimental and theoretical structural parameters and IR frequencies were compared methodically, demonstrating a significant degree of consistency between the experimental and theoretical results. HOMO/LUMO ; Quantum chemical ; Biological activity ; Chemistry ; Computational chemistry ; Spectral line ; Chemical structure ; Organic chemistry ; Molecule ; Physics ; Quantum mechanics ; Biochemistry Crystal structures of chemical compounds ; Metal complexes synthesis and properties ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Eui‐Hyun Kong | Byoungjin So | Y.W. Tahk
Source: EPJ Web of Conferences (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Thermal behavior analysis of monolayer and bulk UAI<sub>3</sub> at room temperature UAl 3 has been widely used as a target material for the production of 99 Mo. To safely produce radioactive isotopes from UAl 3 , it is crucial to understand and predict the thermal behavior of UAl 3 . Directly measuring the thermal properties of UAl 3 due to the radiation generated in nuclear fuel material is challenging. As an alternative, using the molecular dynamics (MD) simulator LAMMPS, the thermal conductivities of monolayer and bulk UAl 3 are predicted. In this study, it is primarily observed that the absence of the third-order anharmonic constant along the z-axis contributes to a higher thermal conductivity of monolayer UAl 3 compared to bulk UAl 3 . Furthermore, the calculated thermal conductivity of bulk UAl 3 falls within the range of the measured values in the literature. Monolayer ; Thermal ; Materials science ; Engineering physics ; Physics ; Nanotechnology ; Thermodynamics Thermal properties of materials ; Advanced ceramic materials synthesis ; Graphene research and applications
Authors: Duvan Mendoza Lopez | G. Teyssèdre | Laurent Boudou | Laurent Berquez | C. Laurent | Shinya Iwata | Tatsuo Takada
Source: Journal of Physics D Applied Physics (article, 2024-04-22)
Field: Materials Science — Materials Chemistry

Electronic properties of polyethylene naphthalate as derived from photo-stimulated discharge, luminescence experiments and quantum chemical calculation Abstract The electronic properties of thin films of poly(ethylene 2,6-naphthalate)—PEN, are investigated based on their photo-physical (optical absorption, photoluminescence) and electrical (space charge distribution, photo-stimulated discharge) behavior. Photo-stimulated currents are associated with optical absorption of the material leading to space charge dissipation as demonstrated by space charge distribution measurement. Based on this set of experimental results and quantum chemical calculation performed on PEN macromolecular system, we propose a new scheme for the electronic levels of PEN. This scheme allows understanding the mechanisms at play in photo-stimulated discharge. One of the main conclusions of our work is that photo-stimulated current measurements do not probe the energy level of traps. Detrapping of charges results from a two-step process where the photon energy is absorbed by chromophores that restitute a part of this energy to trapped charges through various mechanisms. Moreover, the new scheme allows discussing the components of the luminescence excited under different stresses, being electric field, electronic and UV irradiation, charge recombination and thermal activation. Luminescence ; Polyethylene naphthalate ; Materials science ; Excited state ; Space charge ; Photoluminescence ; Optoelectronics ; Absorption (acoustics) ; Atomic physics ; Nanotechnology ; Electron ; Physics Carbon Nanotubes in Composites ; Advanced Sensor and Energy Harvesting Materials ; High voltage insulation and dielectric phenomena
Authors: F. Kaśkosz | Kajetan Koperwas | Andrzej Grzybowski | Marian Paluch
Source: arXiv (Cornell University) (preprint, 2024-02-13)
Field: Chemistry — Spectroscopy

The breakdown of the direct relation between the density scaling exponent and the intermolecular interaction potential for molecular systems with purely repulsive intermolecular forces In this work, we question the generally accepted statement that the character of intermolecular interactions can be directly determined from the scaling exponent. Based on detailed studies of polyatomic molecular systems with precisely defined and purely repulsive intermolecular potential, we show that the value of the density scaling exponent evidently differs from the one predicted by the intermolecular virial-potential-energy correlation. Since the latter value directly results from the intermolecular potential, information on the interactions between molecules within the system cannot be immediately gained from the density scaling exponent value. Moreover, we suggest that the recently proposed "molecular force" method also returns the value that varies from the one scaling the dynamics. Finally, basing on our results, it might be deduced that the intramolecular interactions influence the density scaling value for real liquids. Intermolecular force ; Scaling ; Exponent ; Physics ; Intermolecular interaction ; Statistical physics ; Condensed matter physics ; Quantum mechanics ; Mathematics ; Molecule ; Geometry Molecular Spectroscopy and Structure ; Thermodynamic properties of mixtures ; Solid-state spectroscopy and crystallography
Authors: Rafaela Eliasquevici | Kalil Bernardino
Source: Research Square (preprint, 2024-01-22)
Field: Chemistry — Organic Chemistry

Counter-ion adsorption and electrostatic potential in sodium and choline dodecyl sulfate micelles - a molecular dynamics simulation study Abstract Context Choline-based surfactants are interesting both from the practical point of view to obtaining environmental-friendly surfactants as well as from the theoretical side since the interactions between the choline and surfactants can help to understand self-assembly phenomena in deep eutectic solvents. Although no significant change was noticed in the micelle size and shape due to the exchange of the sodium counterion by choline in our simulations, the adsorption of the choline cation over the micelle surface is stronger than the adsorption of the sodium, which leads to a reduction of the exposed surface area of the micelle and remarkable effects over the electrostatic potential. The choline neutralizes the surface charge of the surfactant better than sodium, however, this is partially compensated by a stronger water orientation around SDS micelle. The balance between the contributions from the surfactant, the counterion and water to the electrostatic potential leads to a complex pattern with alternate regions of positive and negative potential at the micelle/water interface which can be important to the incorporation of other charged species at the micelle surface as well as for the interaction between micelles in solution. Methods To evaluate the effects of the counterion substitution, micelles of sodium dodecyl sulfate (SDS) and choline dodecyl sulfate (ChDS) were studied and compared by means of molecular dynamics simulations in aqueous solution. In both cases, the simulations started from pre-assembled micelles with 60 dodecyl sulfate ions and 240 ns simulations were performed at NPT ensemble at T = 323.15 K and P = 1 bar using the Gromacs software with the OPLS-AA force field to describe dodecyl-sulfate and choline, Åqvist parameters for sodium and SPC model for water molecules. Micelle ; Counterion ; Sodium dodecyl sulfate ; Chemistry ; Pulmonary surfactant ; Adsorption ; Critical micelle concentration ; Molecular dynamics ; Inorganic chemistry ; Aqueous solution ; Chemical engineering ; Context (archaeology) ; Ion ; Chromatography ; Organic chemistry ; Computational chemistry Surfactants and Colloidal Systems ; Chemical and Physical Properties in Aqueous Solutions ; Analytical Chemistry and Chromatography
Authors: Bruna Kelly de Oliveira Silva | Zenaide Severina do Monte | Erick Costa | Ricardo Oliveira Silva | Natália Souza | Renata Priscila Barros de Menezes | Marcus Tullius Scotti | Luciana Scotti | Gláucia Manoella de Souza Lima | Sebastião J. de Melo
Source: Future Medicinal Chemistry (article, 2024-09-05)
Field: Chemistry — Organic Chemistry

Synergistic effect of new pyrimidine derivative with oxacilin against methicillin-resistant <i>Staphylococcus aureus</i> <b>Aim:</b> This work aimed to synthesize a new pyrimidine <b>PYB01</b> with potential application against antimicrobial resistance.<b>Materials & methods: PYB01</b> was synthesized through condensation reaction between <b>3a</b> and <b>3b</b>. The antimicrobial evaluation was carried out using the microdilution method in Mueller-Hinton Agar and <i>in silico</i> predictions using different software.<b>Results: PYB01</b> has moderate antibiotic activity and high capacity to efficiently modulate antibiotic resistance in <i>Staphylococcus aureus</i>. <i>In silico</i> evaluations demonstrated that <b>PYB01</b> is probably an allosteric inhibitor of Protein Binding Penicilin 2a and modulates the action of oxacillin by decreasing the minimum inhibitory concentration by 64-times. <b>PYB01</b> demonstrate a good pharmacokinetic profile and toxicological.<b>Conclusion: PYB01</b> has great potential to go further in investigating its use against antimicrobial resistance. Staphylococcus aureus ; Methicillin-resistant Staphylococcus aureus ; Pyrimidine ; Microbiology ; Chemistry ; Derivative (finance) ; Biology ; Stereochemistry ; Bacteria ; Genetics Synthesis and biological activity ; Cancer therapeutics and mechanisms ; Phenothiazines and Benzothiazines Synthesis and Activities