Find research datasets worth reusing

opencc-by-4.0Aug 2023View details →

Data points for "Modelling sorption of hydrocarbons in polyethylene with the SAFT-γ Mie approach combined with a statistical-mechanical model to describe semi-crystalline polymers"

A variety of thermodynamic calculations (VLE, sorption isotherms, etc.) performed with a combination of the SAFT-γ equation of state and a novel model to account for the constraints affecting the amorphous domains in semi-crystalline polyethylene (PE). Please refer to the original article (published in Macromolecules) for the bibliography and more details.

Map of public and private policies and governance mechanisms

This Excel database maps key public and private policies and governance mechanisms regulating legal and sustainable forest and ecosystem-risk biomass value chains across demand and supply-side countries and regions.

Extending a generic and fast coarse-grained molecular dynamics model to examine the mechanical behavior of grafted polymer nanocomposites: data set

Abstract: from [1] <blockquote> Polymer nanocomposites are an important class of materials for engineering applications due to their high versatility and good mechanical properties combined with low density. By directly attaching the polymer chains to the nanofillers, the so-called grafting, a better load transfer between matrix and filler is achieved, and, in addition, a better dispersion of the fillers is obtained. Both result in enhanced mechanical properties. Since experimental investigations on the nanoscale are extremely challenging, complementary numerical studies are needed to unravel the mechanical behavior of polymer nanocomposites. To this end, molecular dynamics is ideally suited since it captures the microstructure, but is also numerically expensive. Therefore, this contribution presents a fast coarse-grained molecular dynamics model for the investigation of the mechanical behavior of grafted polymer nanocomposites. For this purpose, we extend an existing model by grafting bonds, which allows us to compare the effect of untreated and grafted fillers directly. In particular, we investigate the influence of filler content, grafting degree, and filler size on the stiffness and strength of the polymer (grafted) nanocomposites. We conclude that the grafting bonds have little effect on the stiffness, while the strength is significantly improved compared to the untreated fillers, which is in agreement with the literature. The presented molecular dynamics model for polymer grafted nanocomposites provides the basis for further investigations, particularly of the crucial matrix-filler interphase. In addition, this contribution translates molecular dynamics insights into mechanical properties, which bridges the gap to the engineering scale and thus represents a step towards exploiting the full potential of polymer (grafted) nanocomposites. </blockquote>   Contact: Maximilian Ries Institute of Applied Mechanics Friedrich-Alexander-Universität Erlangen-Nürnberg Egerlandstr. 5 91058 Erlangen Software: All MD simulations were performed with LAMMPS [2,3], version: 29 Oct 2020 / 20201029 Compiled with Compiler: GNU C++ 4.8.5 20150623 (Red Hat 4.8.5-39) with OpenMP not enabled C++ standard: C++11 Active compile time flags: -DLAMMPS_GZIP -DLAMMPS_SMALLBIG Installed packages: CLASS2, KSPACE, MANYBODY, MC, MOLECULE, MPIIO, OPT, VORONOI, USER-INTEL, USER-MISC, USER-MOLFILE, USER-NETCD Polymer and polymer composite samples generated with self-avoiding random-walk algorithm [4] Post-processing Matlab R2019b License: Creative Commons Attribution 4.0 International Context: Data set supplementing  journal paper: [1] M. Ries, S. Reber, P. Steinmann, & S. Pfaller, “Extending a generic and fast coarse-grained molecular dynamics model to examine the mechanical behavior of grafted polymer nanocomposites,” Forces in Mechanics, vol. 12, p. 100 207, 2023. Content: structure of data set: <ul> <li>04_Equilibration folders containing the sample equilibration used in the presented parameter study <ul> <li>01_filler_content variation of filler content</li> <li>02_grafting_density variation of grafting density</li> <li>03_grafting_potential variation of grafting potential</li> <li>04_filler_size variation of filler size</li> <li>05_reference reference samples without grafting</li> </ul> </li> <li>05_UT folders containing the uniaxial tension simulations used in the presented parameter study <ul> <li>01_filler_content variation of filler content</li> <li>02_grafting_density variation of grafting density</li> <li>03_grafting_potential variation of grafting potential</li> <li>04_filler_size variation of filler size</li> <li>05_reference reference samples without grafting</li> </ul> </li> </ul> Each simulation directory contains: <ul> <li> lammps input file (*.in) of the specific simulation </li> <li> data file (*.data) containing the initial sample configuration </li> <li> input.prm: input parameters of the specific simulation (read by the input file) </li> <li> meta.info: meta data of the specific simulation run </li> <li> LAMMPS_out: simulation results (lammps thermo_out) in tabulated form, an overview of columns is given below <ul> <li> thermo_out.Dat: raw output  </li> <li> thermo_out_SG.Dat: smoothed output (Savitzky-Golay filter) </li> <li> thermo_out_STD.Dat: standard deviation of raw output </li> </ul> </li> </ul> Output quantities (columns of *.Dat files): Please note that the normalized Lennard-Jones unit set is used, so all quantities are normalized to fundamental mass, length, energy, time and the Boltzmann constant. Thus all entries are unitless [1]. <ul> <li> Step: time step  </li> <li> Time: time  </li> <li> TotEng: total energy  </li> <li> PotEng: potential energy </li> <li> KinEng: kinetic energy  </li> <li> E_pair: pair energy  </li> <li> E_bond: bond energy  </li> <li> E_angle: angle energy  </li> <li> E_dihed: dihedral energy  </li> <li> Temp: temperature </li> <li> Press: hydrostatic pressure </li> <li> Pxx: xx component of pressure tensor  </li> <li> Pyy: yy component of pressure tensor  </li> <li> Pzz: zz component of pressure tensor  </li> <li> Pxy: xy component of pressure tensor </li> <li> Pxz: xz component of pressure tensor </li> <li> Pyz: yz component of pressure tensor </li> <li> Volume: volume of simulation box  </li> <li> Lx: box length in x direction   </li> <li> Ly: box length in y direction   </li> <li> Lz: box length in z direction   </li> <li> Density: density   </li> <li> c_RG: radius of gyration scalar  </li> <li> c_RG[1]: squared radius of gyration tensor (xx component)   </li> <li> c_RG[2]: squared radius of gyration tensor (yy component)   </li> <li> c_RG[3]: squared radius of gyration tensor (zz component)   </li> <li> c_RG[4]: squared radius of gyration tensor (xy component)   </li> <li> c_RG[5]: squared radius of gyration tensor (xz component)   </li> <li> c_RG[6]: squared radius of gyration tensor (yz component)   </li> <li> c_bondave[1]: bond energy averaged over all atoms   </li> <li> c_bondave[2]: bond distance averaged over all atoms   </li> <li> c_bondave[3]: squared bond distance averaged over all atoms   </li> <li> c_angleave[1]: angle energy averaged over all atoms   </li> <li> c_angleave[2]: angle averaged over all atoms degree </li> <li> c_angleave[3]: cosine of angle  </li> <li> c_angleave[4]: squared cosine of angle  </li> <li> c_MSD[1]: mean squared displacement x-direction   </li> <li> c_MSD[2]: mean squared displacement y-direction   </li> <li> c_MSD[3]: mean squared displacement z-direction   </li> <li> c_MSD[4]: total mean squared displacement   </li> <li> c_COM[1]: x coordinate of center of mass   </li> <li> c_COM[2]: y coordinate of center of mass   </li> <li> c_COM[3]: z coordinate of center of mass   </li> <li> v_strain_xx: xx component of engineering strain tensor    </li> <li> v_strain_yy: yy component of engineering strain tensor     </li> <li> v_strain_zz: zz component of engineering strain tensor     </li> <li> v_vMisesequivstress: von Mises equivalent stress  </li> <li> v_Cauchy_xx: xx component of stress tensor   </li> <li> v_Cauchy_yy: yy component of stress tensor </li> <li> v_Cauchy_zz: zz component of stress tensor </li> <li> v_Cauchy_xy: xy component of stress tensor  </li> <li> v_Cauchy_xz: xz component of stress tensor  </li> <li> v_Cauchy_yz: yz component of stress tensor  </li> <li> v_strain_xy: xy component of engineering strain tensor    </li> <li> v_strain_xz: xz component of engineering strain tensor    </li> <li> v_strain_yz: yz component of engineering strain tensor    </li> </ul> References: [1] M. Ries et al., “Extending a generic and fast coarse-grained molecular dynamics model to examine the mechanical behavior of grafted polymer nanocomposites,” Forces in Mechanics, vol. 12, p. 100 207, 2023. [2] S. Plimpton, “Fast parallel algorithms for short-range molecular dynamics,” Journal of computational physics, 1995, 117, 1-19. [3] A. P. Thompson et al., “LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales,” Computer Physics Communications, vol. 271, p. 108171, 2022. [4] M. Ries, V. Dötschel, J. Seibert, S. Pfaller. “A self-avoiding random walk algorithm (SARW) for generic thermoplastic polymers and nanocomposites”, Zenodo, 2022. <a href="https://doi.org/10.5281/zenodo.6245699">https://doi.org/10.5281/zenodo.6245699</a>

Unveiling the Catalytic Mechanism of NADP+-Dependent Isocitrate Dehydrogenase with QM/MM Calculations

Raw molecular dynamics simulations for the complexes simulated for 20 ns with the AMBER 12 software. Details can be found in the original manuscript (<a href="https://doi.org/10.1021/acscatal.5b01928">https://doi.org/10.1021/acscatal.5b01928</a>). Molecular topology in AMBER Parameter Topology format and Trajectories in NETCDF binary coordinate format. Two protonation states were simulated: non-charged state of catalytic Lys212/Asp275 (LYN626+ASH275+ASP666) and charged state of catalytic Lys212/Asp275 (LYS626+ASP275+ASP666) Production trajectories are included in the MM-MD folders. Input and restart coordinates files for reproducibility are located in folders inputs and rst. Instructions for the calculations are summarized in amber_min-md.sh.

openmit-licenseSep 2023View details →

Data for Automatic Mechanism Generation Involving Kinetics of Surface Reactions with Bidentate Adsorbates

Data and scripts for the preprint "Automatic Mechanism Generation Involving Kinetics of Surface Reactions with Bidentate Adsorbates".

Simulation data of Schmidt et al., A three-dimensional finite element formulation coupling electrochemistry and solid mechanics on resolved microstructures of all-solid-state lithium-ion batteries, DOI: https://doi.org/10.1016/j.cma.2023.116468

This data set includes the simulation results of the relevant simulations published in the paper: "Schmidt et al., A three-dimensional finite element formulation coupling electrochemistry and solid mechanics on resolved microstructures of all-solid-state lithium-ion batteries, DOI: https://doi.org/10.1016/j.cma.2023.116468". Please refer to the paper for the details of the model as well as the parameterization of the model for the respective simulations. The provided lzip archive is structured into separate folders, one per simulation. Each folder contains the output data and a short README.txt with further hints. For information on the compression algorithm and how to uncompress it lzip please refer to https://en.wikipedia.org/wiki/Lzip.

NEMARCO project: Dataset for the publication "Solidification Path, Strengthening Mechanisms and Hardness of Ni-Cr-Si-Fe-B Self-Fluxing Alloys Obtained by Laser-Directed Energy Deposition (LMD)"

LMD dataset This dataset gathers data from different parts of the Laser Metal Deposition metal Additive Manufacturing process (DED-LB). The dataset covers not only the process development data for samples manufacturing and monitored data of the melt pool size during the process, but also the metrics associated to the powder feedstock consumption, energy consumption and process efficiency. Motivation Nickel-based Ni-Cr-Si-B self-fluxing alloys are excellent candidates to replace Cobalt-based alloys in aeronautical components. In this work, metal additive manufacturing by directed energy deposition using a laser beam (DED-LB, also known as LMD) and gas-atomized powders as a material feedstock is presented as a potential manufacturing route for the complex processing of these alloys. This research deals with the advanced material characterization of these alloys obtained by LMD and the study and understanding of their solidification paths and strengthening mechanisms.

opencc-by-4.0Oct 2023View details →

Mechanisms leading to exceptional niobium concentration during lateritic weathering: the key role of secondary oxides

This dataset supports the publication entitled: 'Mechanisms leading to exceptional niobium concentration during lateritic weathering: the key role of secondary oxides' submitted to Chemical Geology journal. Data include: - EPMA data: 'Fe_ox_EPMA', ... - XRD data: 'SL_02.dat', ... - XAS data on bulk samples 'XAS_SL_12_meascan3'... - EXAFS data: 'EXAFS_nbbrookite_R_space.csv', ... SL02: Fragmented laterite/SL04: Fragmented laterite/SL12: Upper purple laterite/SL14: manganiferous laterite/SL23: lower purple laterite/SL31: brown laterite/SL_CARB: Core siderite carbonatite

Mechanically recyclable melt-spun fibers from lignin esters and iron oxide nanoparticles: towards circular lignin materials

Source data for the article: Mechanically recyclable melt-spun fibers from lignin esters and iron oxide nanoparticles: towards circular lignin materials<a href="https://pubs.rsc.org/en/content/articlelanding/2023/gc/d3gc02381h#fn1">&dagger;</a> <a href="https://pubs.rsc.org/en/results?searchtext=Author%3AUnnimaya%20Thalakkale%20Veettil">Unnimaya Thalakkale Veettil</a>, a   <a href="https://pubs.rsc.org/en/results?searchtext=Author%3AAdrian%20Moreno">Adrian Moreno</a>, <a href="https://pubs.rsc.org/en/content/articlelanding/2023/gc/d3gc02381h#fn2">&Dagger;</a>a   <a href="https://pubs.rsc.org/en/results?searchtext=Author%3AAlberto%20J.%20Huertas-Alonso">Alberto J. Huertas-Alonso</a>, a   <a href="https://pubs.rsc.org/en/results?searchtext=Author%3AMohammad%20Morsali">Mohammad Morsali</a>, ab   <a href="https://pubs.rsc.org/en/results?searchtext=Author%3AIevgen%20V.%20Pylypchuk">Ievgen V. Pylypchuk</a>, a   <a href="https://pubs.rsc.org/en/results?searchtext=Author%3ALi-Yang%20Liu">Li-Yang Liu</a> a  and  <a href="https://pubs.rsc.org/en/results?searchtext=Author%3AMika%20H.%20Sipponen">Mika H. Sipponen</a> *ab Green Chemistry <a href="https://doi.org/10.1039/D3GC02381H">https://doi.org/10.1039/D3GC02381H</a>

opencc-by-4.0Jul 2023View details →

A Prosthetic Hand with Integrated Sensing Elements for Selective Detection of Mechanical and Thermal Stimuli

Flexible electronics have gained popularity because of their capability to combine softness and functionality. Soft resistive sensors are susceptible to mechanical stimuli and detecting temperature selectively remains a challenge. In this study, soft flexible thermistors are developed for detecting temperature changes based on the positive temperature coefficient (PTC) effect, selectively. By thermomechanical analysis and differential scanning calorimetry, it is observed that thermoplastic elastomers with higher thermal expansion and semicrystalline morphology result in a sensitive thermistor response. To achieve a high sensitivity in temperature and low sensitivity in the detection of mechanical stimulus, a low-carbon filler content is required. The opposite trend is seen for the piezoresistive sensors for mechanical strain detection. Both sensory material types are compatible with thermoplastic material extrusion-based additive manufacturing. The method is used for the fabrication of the sensing elements and an open-source prosthetic hand. The strain sensor detects the bending of the fingers and the temperature sensor detects the temperature when in contact with a heated surface, successfully. In addition, the temperature sensor is used as a tactile sensor to detect contact with a non-heated surface. Combining selective multisensory capabilities will significantly affect the future development of sensorized prosthetic devices and wearable electronics.

opencc-by-4.0Oct 2023View details →

Strain, Young's modulus, and structural transition of EuTiO3 thin films probed by micro-mechanical methods (Dataset)

Datafiles of the Article "Strain, Young’s modulus, and structural transition of EuTiO3 thin films probed by micro-mechanical methods (Dataset)"

opencc-by-4.0Oct 2023View details →

Genesis of column sprites: Formation mechanisms and optical structures

The dataset contains compilable files and input files for the paper "Genesis of column sprites: Formation mechanisms and optical structures".

opencc-by-4.0Dec 2019View details →

"I'm something of an untrained, unofficial cultural anthropologist myself. Ihave a business interviewing people to capture their personal histories. I'm always interested how people fit into their world and how they affect their world. I'm a graphic designer who works in the same building as the printing presses that I recorded. Iwalk past the presses every day on my way to talk to the folks in the prepress department. I'm on friendly but not drinking terms with the pressmen. I'm a friend with the prepress manager. Three Heidelberg presses are installed side by side in an open warehouse-like room. The presses are about twenty feet long and about five feet high. With their series of four humps or mounds where each printing cylinder is located, the presses remind one of giant, gray, mechanical caterpillars. Each press has a cyan cylinder, a magenta cylinder, a yellow cylinder and a black cylinder – so the humps are brightly colored. The presses are well lit by banks of fluorescent lights hanging from the ceiling over each press. When you walk into the press room you hear the sound of rock music blaring from a boom box radio mixed with the general din of the presses. It is only when you walk up to a press like Idid for the recordings that you really start to hear the individual strains of clicking, clacking and mechanical, syncopated chattering. When I made my recordings I was intrigued by the subtle variations in the sounds produced by these machines that aren't apparent when you first walk through the door. The pressmen were kind enough to allow me to walk right up to the presses and poke my microphone quite close to the rotating press cylinders. Iuse a Danish Pro Audio microphone about the size of a pencil eraser. An extremely sensitive mic with the capacity for capturing loud sounds such as the presses up close. Rotating the mic to one side or the other focused on the unique sounds coming from one cylinder or the other." [Kevin/KMerrell]18 in Collecting Sounds. Online Sharing of Field Recordings as Cultural Practice

"I'm something of an untrained, unofficial cultural anthropologist myself. Ihave a business interviewing people to capture their personal histories. I'm always interested how people fit into their world and how they affect their world. I'm a graphic designer who works in the same building as the printing presses that I recorded. Iwalk past the presses every day on my way to talk to the folks in the prepress department. I'm on friendly but not drinking terms with the pressmen. I'm a friend with the prepress manager. Three Heidelberg presses are installed side by side in an open warehouse-like room. The presses are about twenty feet long and about five feet high. With their series of four humps or mounds where each printing cylinder is located, the presses remind one of giant, gray, mechanical caterpillars. Each press has a cyan cylinder, a magenta cylinder, a yellow cylinder and a black cylinder – so the humps are brightly colored. The presses are well lit by banks of fluorescent lights hanging from the ceiling over each press. When you walk into the press room you hear the sound of rock music blaring from a boom box radio mixed with the general din of the presses. It is only when you walk up to a press like Idid for the recordings that you really start to hear the individual strains of clicking, clacking and mechanical, syncopated chattering. When I made my recordings I was intrigued by the subtle variations in the sounds produced by these machines that aren't apparent when you first walk through the door. The pressmen were kind enough to allow me to walk right up to the presses and poke my microphone quite close to the rotating press cylinders. Iuse a Danish Pro Audio microphone about the size of a pencil eraser. An extremely sensitive mic with the capacity for capturing loud sounds such as the presses up close. Rotating the mic to one side or the other focused on the unique sounds coming from one cylinder or the other." [Kevin/KMerrell]18

Mindfulness and Mechanisms of Pain Processing in Adults With Migraines

ClinicalTrials.gov study NCT02695498. IPD Sharing: YES. Countries: 1. Publications: 2.

restrictedIPD-UNDECIDEDFeb 2026View details →

Neural Mechanisms of Successful Intervention in Children With Dyslexia

ClinicalTrials.gov study NCT04323488. IPD Sharing: UNDECIDED. Countries: 1. Publications: 1.

Providing Optimal PEEP During Mechanical Ventilation for Obese Patients Using Esophageal Balloon

ClinicalTrials.gov study NCT03951064. IPD Sharing: YES. Countries: 1. Publications: 2.

Neural Mechanisms of Enhancing Emotion Regulation in Bereaved Spouses

ClinicalTrials.gov study NCT04822194. IPD Sharing: YES. Countries: 1. Publications: 7.

Utilizing Gaming Mechanics to Optimize Telerehabilitation Adherence in Persons With Stroke

ClinicalTrials.gov study NCT03985761. IPD Sharing: YES. Countries: 1. Publications: 41.