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189 results for “Thermodynamics”
Programming heterometallic 4f–4f' helicates under thermodynamic control: the circle is complete
<p>Three non-symmetrical segmental ligand strands L4 can be wrapped around a linear sequence of one<br>Zn2+ and two trivalent lanthanide cations Ln3+ to give quantitatively directional [ZnLn2(L4)3]8+ triplestranded<br>helicates in the solid state and in solution. NMR speciations in CD3CN show negligible decomplexation<br>at a millimolar concentration and the latter helicate can be thus safely considered as a preorganized<br>C3-symmetrical HHH-[(L43Zn)(LnA)(2−n)(LnB)n]8+ platform in which the thermodynamic properties<br>of (i) lanthanide permutation between the central N9 and the terminal N6O3 binding sites and (ii)<br>exchange processes between homo- and heterolanthanide helicates are easy to access (Ln = La, Eu, Lu).<br>Deviations from statistical distributions could be programmed by exploiting specific site recognition and<br>intermetallic pair interactions. Considering the challenging La3+: Eu3+ ionic pair, for which the sizes of the<br>two cations differ by only 8%, a remarkable excess (70%) of the heterolanthanide is produced, together<br>with a preference for the formation of the isomer where the largest lanthanum cation lies in the central<br>N9 site ([(La)(Eu)] : [(Eu)(La)] = 9 : 1). This rare design and its rational programming pave the way for the<br>preparation of directional light-converters and/or molecular Q-bits at the (supra)molecular level.</p>
Data from: A statistical mechanics framework for constructing non-equilibrium thermodynamic models
<p><span>Far-from-equilibrium phenomena are critical to all natural and engi</span><span>neered systems, and essential to biological processes responsible </span><span>for life. For over a century and a half, since Carnot, Clausius, Maxwell, </span><span>Boltzmann, and Gibbs, among many others, laid the foundation for </span><span>our understanding of equilibrium processes, scientists and engineers </span><span>have dreamed of an analogous treatment of non-equilibrium systems. </span><span>But despite tremendous efforts, a universal theory of non-equilibrium </span><span>behavior akin to equilibrium statistical mechanics and thermodynam</span><span>ics has evaded description. Several methodologies have proved their </span><span>ability to accurately describe complex non-equilibrium systems at </span><span>the macroscopic scale, but their accuracy and predictive capacity is </span><span>predicated on either phenomenological kinetic equations fit to mi</span><span>croscopic data, or on running concurrent simulations at the particle </span><span>level. Instead, we provide a framework for deriving stand-alone macro</span><span>scopic thermodynamics models directly from microscopic physics </span><span>without fitting in overdamped Langevin systems.</span> <span>The only neces</span><span>sary ingredient is a functional form for a parameterized, approximate </span><span>density of states, in analogy to the assumption of a uniform density </span><span>of states in the equilibrium microcanonical ensemble. We highlight </span><span>this framework's effectiveness by deriving analytical approximations </span><span>for evolving mechanical and thermodynamic quantities in a model of </span><span>coiled-coil proteins and double stranded DNA, thus producing, to the </span><span>authors' knowledge, the first derivation of the governing equations for </span><span>a phase propagating system under general loading conditions without </span><span>appeal to phenomenology. The generality of our treatment allows </span><span>for application to any system described by Langevin dynamics with </span><span>arbitrary interaction energies and external driving, including colloidal </span><span>macromolecules, hydrogels, and biopolymers.</span></p>
Landau-Lifschitz magnets: exact thermodynamics and transport
<p>Raw data, plotting functions and working codes for the thermodynamic Bethe ansatz of the lattice Landau Lifscitz magnet</p>
Dataset for "On the quantification of thermodynamic phases of raining clouds: insights from multi-year CloudSat and ground-based radar observations over Longmen, Southern China"
Open the record for dataset details and reuse information.
Dataset for Co-substituted BiFeO3: thermodynamic, electronic and ferroelectric properties from first principles
<p>Data files related to the publication<em><strong> Co-substituted BiFeO<sub>3</sub>: thermodynamic, electronic and ferroelectric properties from first principles</strong></em>. The paper is yet to be submitted. The dataset includes, (i) VASP input/output files for electronic structure and polarization calculations and (ii) GULP files for the thermodynamic study. </p>
Data set for "Intertwined spin, charge, and pair correlations in the two-dimensional Hubbard model in the thermodynamic limit"
<p>This data set is for the paper "Intertwined spin, charge, and pair correlations in the two-dimensional Hubbard model in the thermodynamic limit". It contains the raw DCA HD5 and DQMC plain text output files, as well as the scripts and final processed data used to generate figures 1-5 of the main text and supplementary figures 1-12. Copies of the figures and latex files are also included for completeness. </p>
Using transient equilibria (TREQ) to measure the thermodynamics of slowly assembling supramolecular systems
<p>Supramolecular chemistry involves the non-covalent assembly of monomers into materials with unique properties and wide-ranging applications. Thermal analysis is a key analytical tool in this field, as it provides quantitative thermodynamic information on both the structural stability and nature of the underlying molecular interactions. However there exist many supramolecular systems whose kinetics are so slow that the thermodynamic methods currently applied are unreliable or fail completely. We have developed a simple and rapid spectroscopic method for extracting accurate thermodynamic parameters from these systems. It is based on repeatedly raising and lowering the temperature during assembly and identifying the points of transient equilibrium as they are passed on the up- and down-scans. In a proof-of-principle application to the co-assembly of polydeoxyadenosine containing 15 adenosines (polyA) and cyanuric acid (CA), we found that roughly 30% of the CA binding sites on the polyA chains were unoccupied, with implications for high-valence systems.</p>
Machine Learning Potentials for Metal-Organic Frameworks with Thermodynamic Transferability: training data
<p>This dataset contains potential energies, forces, and virial stress for a large set of reference configurations for UiO-66(Zr) and MIL-53(Al), computed at the PBE-D3 level using CP2K 7.1. The basis set contained both TZVP Gaussian basis functions as well as plane waves (cutoff energy 800 Ry for UiO-66(Zr) and 900 Ry for MIL-53(Al)). The sampling of the Brillouin zone was restricted to the gamma point.</p>
data for Thermodynamics of correlated electrons in a magnetic field
<p>DQMC data and Jupyter/Python data analysis scripts</p>
Data for "Thermodynamic stability and vibrational properties of multi-alkali antimonides"
<p>Input and output files of the calculations presented in the publication <em>"Thermodynamic stability and vibrational properties of multi-alkali antimonides</em>".</p> <p>All the DFT-relaxation and supercell calculations necessary to obtain the phonon properties are included. For Cs3Sb, K3Sb, and Na3Sb, additional calculations for each exchange-correlation functional are provided.</p>
The superconducting clock-circuit: Improving the coherence of Josephson radiation beyond the thermodynamic uncertainty relation
Open the record for dataset details and reuse information.
Thermodynamics of small-molecule insertion across membrane mixtures: Insight from the potential of mean force
<p>This repository contains input data referenced in supporting information of the paper titled "Thermodynamics of small-molecule insertion across membrane mixtures: Insight from the potential of mean force" by Alessia Centi, Arghya Dutta, Sapun H. Parekh, and Tristan Bereau.</p>
Datasets for the submitted manuscript entitled as "Thermodynamic and Dynamic Changes in Japan Sea Polar Air Mass Convergence Zone and its Associated Heavy Snowfall Under Warmer Climate"
<p>These are datasets for the submitted manuscript entitled as "Thermodynamic and Dynamic Changes in Japan Sea Polar Air Mass Convergence Zone and its Associated Heavy Snowfall Under Warmer Climate". The thirteen cases of WRF domain 2 simulation in historical and PGW experiments were uploaded, respectively. </p>
DS3a_Thermodynamics_HCT116_RawData
<p>Raw data for thermodynamic analysis (Figs.1,2) in 'Oxaliplatin disrupts nucleolar function through biophysical disintegration' (Schmidt et al., 2022, Cell Reports).</p>
DS3b_Thermodynamics_U2OS_RawData
<p>Raw data for thermodynamic analysis (Figs.1,2) in 'Oxaliplatin disrupts nucleolar function through biophysical disintegration' (Schmidt et al., 2022, Cell Reports).</p>
PROGRESS IN COUPLING COMPUTATIONAL THERMODYNAMICS AND COMPUTATIONAL FLUID DYNAMICS TO SUPPORT MOLTEN SALT REACTOR APPLICATIONS (Revised)
<p>This research was undertaken, in part, thanks to funding from the Canada Research Chairs program and the Discovery Grant Program of the Natural Sciences and Engineering Research Council of Canada. This study is in direct support of the SAMOSAFER project.</p> <p> </p>
Dataset - Observation of photon-photon thermodynamic processes under negative optical temperature conditions
<p>Experimental data and simulation results associated with the article: Observation of photon-photon thermodynamic processes under negative optical temperature conditions</p>
Aerosol impacts on storm electrification and lightning discharges under different thermodynamic environments
<p>These are important data supporting the conclusion of the paper are available in the main text.</p>
Data: Complementary Experimental Methods to Obtain Thermodynamic Parameters of Protein Ligand Systems
<p>Data, which are presented in the following publication: Mohanakumar, Shilpa; Lee, Namkyu; Wiegand, Simone (2022): Complementary Experimental Methods to Obtain Thermodynamic Parameters of Protein Ligand Systems. In: International Journal of Molecular Sciences 23 (22), S. 14198. DOI: 10.3390/ijms232214198.</p>
Last glacial cycle simulations forced by PMIP3 climate with a matrix and index method using a 3D thermodynamical ice-sheet model IMAU-ICE
<p>IMAU-ICE 2.0 model output of the ice evolution during the last glacial cycle at a 10 ka temporal resolution, as described in Scherrenberg at al., 2023.</p>
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
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DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.