1056 research outputs found
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Dataset for "Norm Awareness for Virtual Characters Behaviour: A Socio-Cognitive Approach"
No full textThis dataset comprises video clips and source code accompanying the thesis "Norm Awareness for Virtual Characters Behaviour: A Socio-Cognitive Approach". The thesis proposes a new computational model, Distributed Norm-Aware Agent Architecture (DNA3), for increasing the verisimilitude of the behaviour of virtual characters (in a simulated world such as SecondLife) by incorporating reasoning about social norms. The model integrates a normative framework performing the social reasoning, a cognitive agent carrying out run-time norm-aware deliberation, and a virtual character in charge of perception and realisation of actions.
This dataset includes the Java and C# source code for the Bath-Sensor-Framework (BSF) middleware, and Java code implementing the N-Jason virtual agent, as described in chapter 3 of the thesis. Video clips showing this code in operation, referenced in chapters 6 and 7 of the thesis, are also included.The source code bundles contain software compiled for a Windows 7 platform. The videos are in Advanced Systems Format (Windows Media Video).The videos and source code are described in detail in the thesis
Metaphors of Identity: Focus Groups
Get PDFThis set of files contain focus groups data collected for the first phase of the Metaphors of Identity research project. Focus groups involved a small group of people (3 to 6 participants) across different age groups: teenagers (15-17 age group), young adults (19-29 age group) and an older age group (50-60 age group). Focus groups took place between the period March 2012 and March 2013. Each group engaged in a metaphoric discussion that largely arose from a projective technique involving themes pertaining to different levels of abstraction and then subjected to the phenomenological process of 'eidetic' reduction. A visual representation of the metaphor was produced by the participants
Damage resistance and damage tolerance of hybrid carbon-glass laminates
No full textData relates to the damage resistance and damage tolerance of hybrid carbon-glass laminates. Impact data includes time histories for deflection, energy and force, and C-scan data of impact damage coupons. Raw CT data of impact damaged coupons is available for specific coupons. Compression after impact data includes strain gauge and DIC videos
DFT Study of Aluminium complexes of bipyrrolidine derived Salan ligands for the hetero- selective polymerisation of rac-lactide
No full textArticle title:
Complexes of bipyrrolidine derived Salan ligands for the iso- and hetero- selective polymerisation of rac-lactide
Authors:
Matthew D. Jones,* Lauren Brady, Paul McKeown, Antoine Buchard, Pascal M. Schäfer, Lynne H. Thomas, Mary F. Mahon, Timothy J. Woodman and John P. Lowe
DFT study: Computed free enthalpies of the potential isomers of some Al(IV) meso-2,2’-bipyrrolidine-salan derived complexes
Protocol: rwb97XD/6-311+G(d) (Al,N,O)-6-31g(d) (C,H)/cpcm=toluene/T=353.1K
Content: Gaussian09 rev C.01 output filesDFT Protocol: rwb97XD/6-311+G(d) (Al,N,O)-6-31g(d) (C,H)/cpcm=toluene/T=353.1K
Software: Gaussian09 rev C.0
Data for "Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics"
No full textRaw data to accompany the paper "Sulfamerazine: Understanding the influence of slip-planes in the polymorphic phase transformation through X-ray crystallographic studies and ab initio lattice dynamics"
Spontaneous symmetry breaking in vortex systems with two repulsive lengthscales
No full textThis dataset contains data from Curran, P. J. et al. Spontaneous symmetry breaking in vortex systems with two repulsive lengthscales. Sci. Rep. 5, 15569; doi: 10.1038/srep15569 (2015).Further information can be found in the associated article: https://doi.org/10.1038/srep1556
DFT study of the tosylation and cyclisation steps in the synthesis of cyclic carbonate (R)-4-Methyl-[1,3]-dioxan-2-one from CO2 and (R)-1,3-butanediol
No full textArticle title:
Synthesis of 6-membered cyclic carbonates from 1,3-diols and low CO2 pressure : a novel mild strategy to replace phosgene reagents
Authors:
Georgina Gregory, Marion Ulmann and Antoine Buchard*
DFT study: Optimised structures of local minima and transition states from the potential energy surface of the tosylation and cyclisation steps in the synthesis of cyclic carbonate (R)-4-Methyl-[1,3]-dioxan-2-one from CO2 and (R)-1,3-butanediol.
Protocol: rωb97xD/6-31+g(d)/ SCRF=(cpcm,solvent= chloroform)
Content: Potential Energy Surface diagram and Gaussian09 rev A.02 output filesDFT Protocol: rωb97xD/6-31+g(d)/ SCRF=(cpcm,solvent= chloroform)
Software: Gaussian09 rev A.0
Dataset for "Direct Evidence for Solid-Like Hydrogen in a Nanoporous Carbon Hydrogen Storage Material at Supercritical Temperatures"
Get PDFDataset for Direct Evidence for Solid-Like Hydrogen in a Nanoporous Carbon Hydrogen Storage Material at Supercritical Temperatures journal paper.
The data set includes inelastic neutron scattering data raw data files (.dat) collected on the TOSCA instrument at the ISIS neutron facility, at the Rutherford Appleton Laboratories, UK at the following hydrogen pressures (at 77 K) for activated carbon TE7:
0.016 MPa H2 at 77 K
0.074 MPa H2 at 77 K
0.168 MPa H2 at 77 K
0.300 MPa H2 at 77 K
0.630 MPa H2 at 77 K
0.998 MPa H2 at 77 K
2.071 MPa H2 at 77 K
3.500 MPa H2 at 77 K
This data pertains to Figs 1, 2 and 3 in the paper " Direct Evidence for Solid-Like Hydrogen in a Nanoporous Carbon Hydrogen Storage Material at Supercritical Temperatures" (ACS Nano, 2015).
The integrated intensities under the peaks were calculated from the raw data over the following ranges:
- The total inelastic signal (integrated intensity from 2 to 500 meV).
- Integrated intensity under the elastic peak from -2 meV to 2 meV.
- Integrated intensity under the 14.7 meV rotor line fit using a Gaussian peak shape
The data processing and peak integration was performed using the Mantid software (available from http://www.mantidproject.org).The INS spectra were collected on a ∼10 g sample of carbon was degassed 623 K for 8 h under high vacuum (0.1 mPa), then loaded in an Ar glovebox into a high pressure (7 MPa) stainless steel sample can on the TOSCA inelastic
neutron scattering beamline at the Rutherford Appleton laboratories
in the UK. Hydrogen was dosed into the sample and equilibrated at 77 K before the pressure was recorded. Data were accumulated for 700 μA h, with up to three spectra being collected at each pressure over collection periods of 8- 12 h (pressures = 0.016, 0.070, 0.160, 0.301, 0.630, 0.998, 2.070, and 3.500 MPa).The data were corrected for the presence of terminal H atoms in the carbon by subtraction of 12 h background scans of the degassed sample at 77 K.
The data processing and peak integration was performed using the
Mantid software (available from http://www.mantidproject.org).Normal hydrogen gas was used (Air Liquide, 99.999% purity
DFT study of the hydrogen transfer step in the 4-benzoyloxy-TEMPO catalysed oxidation of alcohols
No full textData supporting the following publication:
Polymer of Intrinsic Microporosity Host-Guest Substrate Selectivity in Heterogeneous 4-Benzoyloxy-TEMPO Catalysed Alcohol Oxidations
DOI: 10.1007/s12678-015-0284-8
Journal: Electrocatalysis
Authors:
Sunyhik D. Ahn, Adam Kolodziej, Richard Malpass-Evans, Mariolino Carta, Neil B. McKeown, Stephen D. Bull, Antoine Buchard, and Frank Marken*
DFT study:
- The DFT optimised geometries and computed free enthalpies of various primary alcohols and aldehydes was used to calculate the thermodynamics of the oxidation reaction of various primary alcohols in presence of 4-BenzoyloxyTEMPO+ cation and NaCO3- anion.
- The key hydride transfer step was also calculated and is reported for each alcohol studied.
Protocol: rB3LYP/6-311+G(d,p)/cpcm=water/T=298.15K
Content:
- Gaussian09 rev A.02 output files
- pdf file containing computational details and tables summarising the thermodynamics and computed activation barriers of the reaction studied
Hydrogen-deuterium data for the Chemical Engineering Journal
No full textNovel low energy hydrogen-deuterium isotope breakthrough separation using a trapdoor zeoliteDocumentation regarding how the data were created and processed are embedded as comments in the spreadsheet
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