jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Blake Armstrong | Alessandro Silvestri | Raffaella Demichelis | Paolo Raiteri | Julian D. Gale
Source: ChemRxiv (preprint, 2023-01-30)
Field: Materials Science — Biomaterials

Solubility-consistent force field simulations for aqueous metal carbonate systems using GPUs Crystallisation of alkaline earth metal carbonates from water is important for biomineralisation and environmental geochemistry. Here large-scale computer simulations are a useful approach to complement experimental studies by providing atomistic insights and even by quantitatively determining the thermodynamics of individual steps. However, this is dependent on the existence of force field models that are sufficiently accurate while being computationally efficient enough to sample complex systems. Here we introduce a revised force field for aqueous alkaline earth metal carbonates that reproduces both the solubilities of the crystalline anhydrous minerals, as well as the hydration free energies of the ions. The model is also designed to run efficiently on GPUs thereby reducing the cost of such simulations. The performance of the revised force field is compared against previous results for important properties relevant to crystallisation, including ion-pairing and mineral-water interfacial structure and dynamics. Anhydrous ; Aqueous solution ; Force field (fiction) ; Crystallization ; Carbonate ; Solubility ; Alkaline earth metal ; Field (mathematics) ; Molecular dynamics ; Chemistry ; Metal ; Materials science ; Chemical physics ; Computational chemistry ; Computer science ; Physical chemistry ; Organic chemistry Calcium Carbonate Crystallization and Inhibition ; Groundwater flow and contamination studies ; NMR spectroscopy and applications
Authors: Zhenghao Wu | Tianhang Zhou
Source: ChemRxiv (preprint, 2023-12-12)
Field: Materials Science — Materials Chemistry

Structural Coarse-Graining via Multi-Objective Optimization with Differentiable Simulation In the realm of multiscale molecular simulations, structure-based coarse graining is a prominent approach for creating efficient coarse-grained (CG) representations of soft matter systems such as polymers. This involves optimizing CG interactions by matching static correlation functions of corresponding degrees of freedom in all-atom (AA) models. Here, we present a versatile method, namely, differentiable coarse-graining (DiffCG), which combines multi-objective optimization and differentiable simulation. The DiffCG approach is capable of constructing robust CG models by iteratively optimizing effective potentials to simultaneously match multiple target properties. We demonstrate our approach by concurrently optimizing bonded and non-bonded potentials of a CG model of polystyrene (PS) melts. The resulting CG-PS model accurately reproduces both structural and thermodynamic properties of the AA counterpart. More importantly, leveraging the multi-objective optimization capability, we develop a precise and efficient CG model for PS melts that is transferable across a wide range of temperatures, i.e., from $400$ to $600$ K. It is achieved via optimizing a pairwise potential with nonlinear temperature dependence in the CG model to simultaneously match target data from AA-MD simulations at multiple thermodynamic states. Our work showcases a promising route for developing accurate and transferable CG models of complex soft-matter systems through multi-objective optimization with differentiable simulation. Differentiable function ; Granularity ; Computer science ; Pairwise comparison ; Matching (statistics) ; Range (aeronautics) ; Molecular dynamics ; Soft matter ; Nonlinear system ; Biological system ; Mathematical optimization ; Statistical physics ; Algorithm ; Materials science ; Mathematics ; Chemistry ; Physics ; Computational chemistry ; Artificial intelligence ; Physical chemistry ; Mathematical analysis Block Copolymer Self-Assembly ; Machine Learning in Materials Science ; Phase Equilibria and Thermodynamics
Authors: Shubhojit Banerjee | Rajni Chahal | Alexander S. Ivanov | Santanu Roy | Vyacheslav S. Bryantsev | Yuya Shinohara | Stephen Lam
Source: arXiv (Cornell University) (preprint, 2023-11-22)
Field: Materials Science — Materials Chemistry

ab initio informed inelastic neutron scattering for time-resolved local dynamics in molten MgCl2 Ion dynamics that drive the transport and thermophysical properties of molten salts are poorly understood due to challenges in precisely quantifying the spatial and temporal fluctuations of specific ions in highly disordered systems. While the Van Hove correlation function (VHF) obtained from inelastic neutron scattering (INS) probes these dynamics directly, its interpretation is limited by the inherent species-averaging of experiments, which obscures analysis of key ion transport and solvation mechanisms. Here, ab initio molecular dynamics (AIMD) is used to model the VHF, unravel its partial contributions, and elucidate its underlying ionic transport mechanisms. Slow decorrelation is revealed for oppositely charged ions (Mg2+ and Cl-) caused by ion exchange across the solvation shell between adjoining ionocovalent complexes. Furthermore, transport coefficients are accurately recovered and connections between macroscopic properties and ion dynamics are revealed. This study demonstrates the potential of ab initio-informed VHF to resolve long-standing challenges in uncovering relationships between picosecond-scale ion dynamics, mechanisms, and emergent physical properties of molten salts. Ion ; Chemical physics ; Molecular dynamics ; Solvation ; Ab initio ; Picosecond ; Inelastic neutron scattering ; Scattering ; Chemistry ; Neutron scattering ; Ab initio quantum chemistry methods ; Ion transporter ; Atomic physics ; Physics ; Computational chemistry ; Molecule Solid-state spectroscopy and crystallography ; Spectroscopy and Quantum Chemical Studies ; Advanced NMR Techniques and Applications
Authors: Alla Srivani | Gurram Vasanth | M. Srinivasa Rao | P. Ramesh | Subbaroy Sharma
Source: Journal of Energy Engineering and Thermodynamics (article, 2023-08-23)
Field: Materials Science — Materials Chemistry

Emerging Trends in Thermal Properties of Graphene We go over the thermal characteristics of graphene, few-layer graphene, and graphene nanoribbons, and we go over some real-world uses for graphene in energy storage and thermal control. The first section of the paper discusses the most recent developments in the graphene thermal area with an emphasis on the experimental and theoretical data on heat conduction in graphene and graphene nanoribbons that have recently been published. In the summary, the effects of the sample's size, shape, quality, strain distribution, isotope composition, and point-defect concentration are discussed. The thermal characteristics of materials used in energy storage that have been increased by graphene are described in the second section of the review. It has been established that the usage of liquid-phase-exfoliated graphene as a filler in phase change materials has promise for the thermal control of high-power density battery parks. The experimental and modelling findings have been disclosed. Graphene ; Materials science ; Thermal conduction ; Nanotechnology ; Graphene nanoribbons ; Thermal ; Thermal conductivity ; Composite material ; Thermodynamics ; Physics Graphene research and applications ; Thermal properties of materials ; Supercapacitor Materials and Fabrication
Authors: May Copsey | Samantha Apps | James Moore | Ellis Crawford | Jingtao Huang | Esther Johnston | Sophie Orchard | Richard Thompson | Amy Welch | Karina Webster | David Bishop | Andrew Cooper | Vincent Artero | Luis Campos | Michelle Chang | Lin Chen | Serena Debeer | Franois Gabba | Subi George | Ryan Gilmour | Stephen Goldup | Christopher Hunter | Tanja Junkers | Maja Khn | Gabriel Merino | Cinvestav Merida | James Mccusker | Thomas Meade | Paolo Melchiorre | Carsten Schultz | Dmitri Talapin | Andrei Yudin | Dave Adams | Ulf-Peter Apfel | Polly Arnold | Jennifer Brodbelt | Christopher Chang | R Cooks | Christopher Cummins | Ben Feringa | Elizabeth Gibson | Hubert Girault | Frank Glorius | Leticia Gonzlez | L Catherine | Benoit Salvini | Jack Darlot | Mathew Davison | Susan Martin | Shannon Tudhope | Akane Turberville | Martin Kawamura | Stephen Noble | James Wedge | Michael Crawford | Melissa Waring | Sean Bollmeyer | Rachael Majer | Kyle Coleman | Jonathan Lancaster | Patrick Farhi | Sophia Czabala | Shahin | M ; Yuhao Jennifer | Shiya Mo | Xiaohua Li | Weidi Liu
Source: Chemical Science (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Contents list This article is Open Access All publication charges for this article have been paid for by the Royal Society of Chemistry Chemistry ; Information retrieval ; Computer science Synthesis and Properties of Aromatic Compounds ; Inorganic and Organometallic Chemistry
Authors: Abu Bakr A. Nana | Thashree Marimuthu | Daniel Wamwangi | Pierre P. D. Kondiah | Yahya E. Choonara
Source: Biomedicines (article, 2023-06-29)
Field: Materials Science — Biomaterials

Design and Evaluation of Composite Magnetic Iron–Platinum Nanowires for Targeted Cancer Nanomedicine The purpose of the study was to synthesize and investigate the influence of geometrical structure, magnetism, and cytotoxic activity on core-shell platinum and iron-platinum (Fe/Pt) composite nanowires (NWs) for potential application in targeted chemotherapeutic approaches. The Pt-NWs and Fe/Pt composite NWs were synthesized via template electrodeposition, using anodic aluminum oxide (AAO) membranes. The Fe/Pt composite NWs (Method 1) was synthesized using two electrodeposition steps, allowing for greater control of the diameter of the NW core. The Fe/Pt composite NWs (Method 2) was synthesized by pulsed electrodeposition, using a single electrolytic bath. The properties of the synthesized NWs were assessed by high-resolution transmission electron microscopy (HRTEM), Raman spectroscopy, powder X-ray diffraction (XRD), inductively coupled plasma-optical emission spectrometry (ICP-OES), vibrating-sample magnetometry (VSM), and surface charge (zeta potential). A microscopy image analysis of the NWs revealed the presence of high-aspect-ratio NWs with nominal diameters of 40-50 nm and lengths of approximately <4 µm. The obtained powder XRD patterns confirmed the presence of a polycrystalline structure for both Pt NWs and Fe/Pt composite NWs. The potential utility of the synthesized NW nanoplatforms for anticancer activity was investigated using Tera 1 cells and Mouse 3T3 cells. Pt-NWs displayed modest cytotoxic activity against Tera 1 cells, while the Fe/Pt composite NWs (both Methods 1 and 2) demonstrated enhanced cytotoxic activity compared to the Pt-NWs on Tera 1 cells. The Fe/Pt composite NWs (Method 1) displayed ferromagnetic behavior and enhanced cytotoxic activity compared to Pt-NWs on Tera 1 cells, thus providing a sound basis for future magnetically targeted chemotherapeutic applications. Materials science ; Nanowire ; High-resolution transmission electron microscopy ; Composite number ; Nanotechnology ; Nanomaterials ; Platinum ; Transmission electron microscopy ; Nanomedicine ; Tera- ; Nanoparticle ; Chemical engineering ; Composite material ; Chemistry Nanoparticle-Based Drug Delivery ; Anodic Oxide Films and Nanostructures ; Advanced biosensing and bioanalysis techniques
Authors: Nada Elbendary | Hazem Abdelsalam | Walid Tawfik | Medhat Ibrahim | Mostafa M.H. Khalil
Source: Research Square (preprint, 2023-10-19)
Field: Materials Science — Materials Chemistry

Si 2 BN QuantumDots as Efficient Detectors of Carbamazepine in Aqueous Environment: First principles study Abstract Pharmaceuticals and personal care products (PPCPs) excreted into the environment have dangerous consequences on environmental impacts and public health. Therefore, it is crucial to find efficient methods for the treatment of these pollutants. Currently, a wide range of physical, biological, and chemical processes are being explored for the removal of such contaminants. Here we consider the capability of the ultrathin Si2BN quantum dots to adsorb and eliminate Carbamazepine. Based on first-principles calculations, we studied the electronic structure and the adsorption energy of Carbamazepine (CBZ) by a stable Si2BN nanoflakes. We estimated the adsorption energies on two different sites of Si2BN monolayer. The calculated positive values (~0.83eV) of adsorption energy implies that the considered Si2BN nanoflakes are able to adsorb Carbamazepine through all the proposed adsorption sites. Adsorption ; Carbamazepine ; Monolayer ; Aqueous solution ; Environmental impact of pharmaceuticals and personal care products ; Chemistry ; Pollutant ; Quantum chemical ; Materials science ; Contamination ; Nanotechnology ; Organic chemistry ; Molecule MXene and MAX Phase Materials ; Graphene research and applications ; Boron and Carbon Nanomaterials Research
Authors: Timofei Miryashkin | Olga Klimanova | Vladimir Ladygin | Alexander V. Shapeev
Source: arXiv (Cornell University) (preprint, 2023-09-03)
Field: Materials Science — Materials Chemistry

Bayesian inference of composition-dependent phase diagrams Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is employed to combine thermodynamic data from molecular dynamics (MD), melting point simulations, and phonon calculations, process these data, and yield a temperature-concentration phase diagram. The employed Bayesian framework yields us not only the free energies of different phases as functions of temperature and concentration but also the uncertainties of these free energies originating from statistical errors inherent to finite-length MD trajectories. Furthermore, it extrapolates the results of the finite-atom calculations to the infinite-atom limit and facilitates the choice of temperature, chemical potentials, and the number of atoms conducting the next simulation with which will be the most efficient in reducing the uncertainty of the phase diagram. The developed algorithm was successfully tested on two binary systems, Ge-Si and K-Na, in the full range of concentrations and temperatures. Phase diagram ; Inference ; Statistical physics ; Atom (system on chip) ; Bayesian inference ; Statistical inference ; Bayesian probability ; Thermodynamics ; Range (aeronautics) ; Phase (matter) ; CALPHAD ; Melting point ; Diagram ; Computer science ; Algorithm ; Materials science ; Mathematics ; Physics ; Statistics ; Quantum mechanics ; Artificial intelligence Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Electron and X-Ray Spectroscopy Techniques
Authors: Ian Graham | Paulo E. Arratia | Robert A. Riggleman
Source: arXiv (Cornell University) (preprint, 2023-02-02)
Field: Materials Science — Materials Chemistry

Exploring the Relationship Between Softness and Excess Entropy in Glass-forming Systems We explore the relationship between a machine-learned structural quantity (softness) and excess entropy in simulations of supercooled liquids. Excess entropy is known to scale well the dynamical properties of liquids, but this quasi-universal scaling is known to breakdown in the supercooled and glassy regimes. Using numerical simulations, we test whether a local form of the excess entropy can lead to predictions that derive from softness, which has been shown to correlate well with the tendency for individual particles to rearrange. To that end, we explore leveraging softness to compute excess entropy in the traditional fashion over softness groupings. Our results show that by computing the excess entropy over softness-binned groupings, we can build a strong quantitative relationship between the rearrangement barriers across the explored systems. Supercooling ; Scaling ; Statistical physics ; Entropy (arrow of time) ; Configuration entropy ; Thermodynamics ; Scaling law ; Physics ; Mathematics Material Dynamics and Properties
Authors: Sally Howells | Mike Andrews | Michelle Canning | Emily Cuffin-Munday | Eva Balentova | Susannah Davies | Debora Giovanelli | Helen Lunn | Samuel Oldknow | Kate Tustain | Daphne Houston | Huw Hedges | Jeanne Andres | Jean-Franois Grard | Annie Castonguay | Alexander Cobb | Vera Constantino | Catharine Esterhuysen | Yannick Guari | Suman Jain | Peter Junk | Dai-Wen Pang | Karine Philippot | Akhila Sahoo | Jianji Wang | Gregory Welch | Kazunari Yoshizawa | Odile Eisenstein | Chenguang Wang | Lijun Chen | Guanwen Su | Wanping He | Lin Hao | Hongyuan Wei | Je ssica | Alves Nunes | cia Nunes Da Silva | Elany Barbosa Da Silva | Clara Andrezza | Criso stomo Bezerra Costa | Johnnatan Duarte De Freitas | Francisco Jaime | Bezerra Mendona-Junior | Miriam Giardini | Jair Lage De Siqueira-Neto | James Mckerrow | Rodrigues Teixeira | Louis Odeesho | Conor Caffrey | S lvia | Helena Cardoso | Edeildo Ferreira Da Silva-Ju | Xiaofeng Unsymmetrical N,N-Diarylhydrazides | Wei-An Rao | Ming-Hua Zhang | Xu | Kangsheng Shi | Wensheng Yang | Qiaodan Wu | Xingke Yang | Ruiya Zhao | Ziqiang She | Quan Xie | Yunjun Ruan | Zhe Feng | Jie-Jie Ling | Huijie Song | Dunru Zhu | ; Zhang | Kangle Xue | Hailong Liu | Zidie Song | Xiaoxue Sun ; Evgeny | Anna Gerber | Karina Krot | Alexey Andreadi | Andrey Averin | Alexander Shiryaev | Kairu Trigub ; Wanping He | Huiru Ye | Chenguang Li | Jiao Zhong | Zhiyang Ma | Yingxin Zhang | Liu
Source: New Journal of Chemistry (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Contents list Permissions Request permissions Contents list New J. Chem., 2023, 47, 9945 DOI: 10.1039/D3NJ90078A This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given. Read more about how to correctly acknowledge RSC content. Chemistry ; Acknowledgement ; Attribution ; Chromatin structure remodeling (RSC) complex ; Library science ; World Wide Web ; Computer science ; Computer security ; Psychology ; Biochemistry ; Social psychology Radioactive element chemistry and processing
Authors: Elmin Baghishov Nabi Iskandarov Nabi Iskandarov | Isgenderzade Elchin Barat
Source: PIRETC-Proceeding of The International Research Education & Training Centre (article, 2023-08-25)
Field: Materials Science — General Materials Science

THE IMPORTANCE OF UNCERTAINTY DETERMINATION DURING TECHNOLOGICAL TEMPERATURE MEASUREMENTS As we know, one of the trends in the development of metrological control activities of enterprises and organizations is the calibration of measuring instruments through the assessment of measurement uncertainty. This process is an important factor to increase the accuracy of measurements, ensuring product quality, minimize the amount of waste products and increase the competitiveness of the organization. Such a parameter can be, for example, the standard deviation (mean squared error of the measurement results) or a number that is exactly divisible by it, or the width of the confidence interval. Measurement uncertainty combines several components. Some of these components can be estimated based on the statistical distribution of the results of a series of observations and characterized by their standard deviations. Considering that more than 50% of the measurements performed during technological processes are covered by temperature measurements, then we can say that the errors occurring during temperature measurements directly affect the quality of the product significantly. In the conducted research, the uncertainty in the temperature measurements performed during the technological processes was determined and the importance of determining this uncertainty was analyzed. Keywords: Metrological assurance, temperature measurements, technological process, statistical distribution, thermodynamics, uncertainty, metrology, accuracy, error, calibration. Metrology ; Measurement uncertainty ; Calibration ; Standard deviation ; Quality assurance ; Uncertainty analysis ; Process (computing) ; Statistical process control ; Quality (philosophy) ; Standard uncertainty ; Interval (graph theory) ; Observational error ; Statistics ; Product (mathematics) ; Computer science ; Mathematics ; Physics ; Engineering Material Properties and Applications ; Technical Engine Diagnostics and Monitoring ; Engineering Diagnostics and Reliability
Authors: Pakawan Sereerattanakorn | Pimwipa Tayraukham | Nattawut Osakoo | Panot Krukkratoke | Chalermpan Keawkumay | Jatuporn Wittayakun | Nichakorn Pornnongsan | Krittanun Deekamwong | Sanchai Prayoonpokarach
Source: Materials (article, 2023-11-24)
Field: Chemistry — Organic Chemistry

The Synthesis of Well-Dispersed and Uniform-Sized Zeolite NaY by Adding Non-Refluxed and Acid-Refluxed Cogon Grass Zeolite NaY synthesized from a typical procedure could suffer from agglomeration. Adding non-refluxed cogon grass (NG) to the synthesis gel could produce NaY with good dispersion and uniform crystal size. Small molecules produced from cogon grass in alkaline conditions could prevent agglomeration. The obtained zeolite (Y-NG) has a crystallinity and surface area comparable to the synthesis without grass (Y-WG). Y-NG demonstrated similar paraquat adsorption capacity to Y-WG at high initial concentrations. On the other hand, the zeolite from the addition of acid-refluxed grass (Y-RG) has the lowest crystallinity, smallest surface area, and poorest paraquat adsorption capacity. The effect of grass amount on the zeolite structure was studied. One gram of cogon grass was the optimum amount to add to the synthesis gel. Zeolite ; Crystallinity ; Adsorption ; Chemistry ; Nuclear chemistry ; Chemical engineering ; Paraquat ; Materials science ; Organic chemistry ; Catalysis ; Crystallography Nanomaterials for catalytic reactions ; Zeolite Catalysis and Synthesis ; Adsorption and biosorption for pollutant removal