| 1. |
- Ahluwalia, A., et al.
(författare)
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Towards open source medical devices current situation, inspiring advances and challenges
- 2018
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Ingår i: BIODEVICES 2018 - 11th International Conference on Biomedical Electronics and Devices, Proceedings; Part of 11th International Joint Conference on Biomedical Engineering Systems and Technologies, BIOSTEC 2018. - : SciTePress. - 9789897582776 ; , s. 141-149
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Konferensbidrag (refereegranskat)abstract
- Open Source Medical Devices may be part of the solution towards the democratization of medical technologies pursuing Universal Health Coverage as part of the Sustainable Development Goals for United Nations. Recent technological advances, especially in information and communication technologies, combined with innovative collaborative design methodologies and manufacturing techniques allow for the mass-personalization of biodevices and help to optimize the related development times and costs, while keeping safety in the foreground through the whole life cycle of medical products. These advantages can be further promoted by adequately fostering collaboration, communication, high value information exchange, and sustainable partnerships and by extending the employment of open source strategies. To this end, within the UBORA project, we are developing a framework for training the biomedical engineers of the future in open-source collaborative design strategies and for supporting the sharing of information and the assessment of safety and efficacy in novel biodevices. An essential part of this open-source collaborative framework is the UBORA e-infrastructure, which is presented in this study, together with some initial success cases. Main future challenges, connected with regulatory harmonization, with educational issues and with accessible and open design and manufacturing resources, among others, are also presented and discussed.
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| 2. |
- Tamm, A., et al.
(författare)
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Electron-phonon interaction within classical molecular dynamics
- 2016
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Ingår i: PHYSICAL REVIEW B. - 2469-9950. ; 94:2
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Tidskriftsartikel (refereegranskat)abstract
- We present a model for nonadiabatic classical molecular dynamics simulations that captures with high accuracy the wave-vector q dependence of the phonon lifetimes, in agreement with quantum mechanics calculations. It is based on a local view of the e-ph interaction where individual atom dynamics couples to electrons via a damping term that is obtained as the low-velocity limit of the stopping power of a moving ion in a host. The model is parameter free, as its components are derived from ab initio-type calculations, is readily extended to the case of alloys, and is adequate for large-scale molecular dynamics computer simulations. We also show how this model removes some oversimplifications of the traditional ionic damped dynamics commonly used to describe situations beyond the Born-Oppenheimer approximation.
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| 3. |
- Metsanurk, Erik, et al.
(författare)
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First-principles study of point defects at a semicoherent interface
- 2014
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Ingår i: Scientific Reports. - : Springer Science and Business Media LLC. - 2045-2322. ; 4, s. 7567-
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Tidskriftsartikel (refereegranskat)abstract
- Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. We show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers. We give a simple qualitative explanation for this difference on the basis of the well known limited transferability of empirical potentials.
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| 4. |
- Stoller, R. E., et al.
(författare)
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Impact of Short-Range Forces on Defect Production from High Energy Collisions
- 2016
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Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 12:6, s. 2871-2879
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Tidskriftsartikel (refereegranskat)abstract
- Primary radiation damage formation in solid materials typically involves collisions between atoms that have up to a few hundred keV of kinetic energy. Dining these collisions, the-distance between two colliding atoms can approach 0.05 nm. At such small atomic separations, force fields fitted-to equilibrium properties tend to significantly underestimate the potential-energy-of the colliding dieter. To enable molecular dynamics simulations of high-energy collisions, it is common practice to use a screened Coulomb, force field to describe the interactions and to smoothly join this to the equilibrium force field at a suitable interatomic spacing. However, there is,no accepted standard method for choosing the parameters used in the joining process, and our results prove that defect production is sensitive to how the force field's are linked. A new procedure is presented that involves the use of ab initio calculations to,determine the magnitude and spatial dependence of the pair interactions at intermediate distances, along with systematic criteria for choosing the joining parameters. Results are presented for the case of nickel, which demonstrate the use and validity of the procedure.
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| 5. |
- Brandell, Daniel, et al.
(författare)
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Molecular dynamics simulations of Li- and Na-Nafion membranes
- 2006
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Ingår i: SPIE--The International Society for Optical Engineering Vol 61680G. ; , s. 61680G-
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Konferensbidrag (refereegranskat)abstract
- Molecular Dynamics (MD) techniques have been used to study the structure and dynamics of hydrated Li- and Na-Nafion membranes. The membranes were generated using a Monte Carlo-approach for Nafion 117 oligomers of Mw = 1100 and with water contents of 7.5 and 20 % by weight, equivalent to 5 and 15 water molecules per sulfonate group, respectively. After equilibration, local structural properties and dynamical features such as coordination, cluster stability, solvation and ion conductivity were studied. In a comparison between the two cationic systems, it is shown that the Na-Nafion system is more sensitive than Li-Nafion to the level of hydration, and also show higher ion conductivity. The ionic conductivity is shown to increase with higher level of hydration.
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| 6. |
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| 7. |
- Metsanurk, Erki, et al.
(författare)
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Vacancies at the Cu-Nb semicoherent interface
- 2017
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Ingår i: Modelling and Simulation in Materials Science and Engineering. - 0965-0393 .- 1361-651X. ; 25:2
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Tidskriftsartikel (refereegranskat)abstract
- We present the 0 K structures and formation energies for vacancy clusters of up to four vacancies and migration barriers for a single vacancy at a semicoherent Kurdjumov-Sachs Cu-Nb interface using ab initio calculations. Two main results emerge from this study, first that the predicted vacancy structure is compact, differing notoriously with predictions based on available empirical potentials, and second that vacancy clusters containing up to four vacancies have a smaller formation energy than monovacancy in bulk. Additionally, the binding energies show that the vacancy clusters are energetically stable for clusters having up to four vacancies. Nudged elastic band calculations of migration barriers show that the migration of a vacancy from one misfit dislocation intersection to another is highly improbable due to the high barriers. These findings suggest that at nonzero temperatures the interface will be preloaded with vacancy clusters with a relatively large capture radius for interstitials in the interface plane, implying that the semicoherent Cu-Nb interface could be a highly effective sink for point defects that form due to irradiation.
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| 8. |
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| 9. |
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| 10. |
- Aabloo, A, et al.
(författare)
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Molecular dynamics simulation of Nd3+ ions in a crystalline PEO surface
- 1998
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Ingår i: ELECTROCHIMICA ACTA. - 0013-4686. ; 43:10-11, s. 1361-1364
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- Poly(ethylene oxide) based electrolytes are systems in which ionic salts are dissolved into an amorphous EO matrix. Potentials developed earlier to model crystalline and amorphous bulk PEO systems are here used for the MD simulation at 400 K of the behavi
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