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Showing 1 to 20 of 25 for “"AIMD"”.
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Model Validation and Inversion of Active Implantable Medical Devices
… for active implantable medical devices (AIMD) used for safety evaluations under magnetic resonance imaging (MRI) radio frequency (RF) coil emission were discussed. A mathematical derivation is presented to provide guidance on selecting meaningful pathways for the model validation. …
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Ab initio molecular dynamics simulations of lanthanide coordination structures in water and in faujasite
… calculations and ab initio molecular dynamics (AIMD) simulations within ~0.05 Å of experimental results. Reaction energies were quantified by predicting the first hydrolysis constant of lanthanide aqua ions within ~1.1 pKa units using AIMD with rare event simulation techniques and electronic …
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Spectra at speed: neural force fields for IR spectroscopy in ionic liquids
… bridges this gap: ab initio molecular dynamics (AIMD) simulations offer high accuracy, but their high computational cost restricts system size and timescale. Classical molecular dynamics (MD) can address larger systems and longer simulations but often misrepresents vibrational mode ordering and …
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Exploring delay-based tcp congestion control
… also explores the behaviour of the delay-based AIMD (DB-AIMD) algorithm in various network environments. Chapter 4 presents an experimental study into the effectiveness of a particular delay-based methodology for emptying network queues where congestion is detected. Finally, chapter 5 discussed …
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MRI Safety Evaluation of Dual Leads and Fractured Leads Active Implantable Medical Devices in MRI
… with active implantable medical devices (AIMDs) undergo MR scanning. RF safety evaluation of AIMDs consists of two steps: (1) the development of the AIMD model (i.e., transfer function (TF) method), and (2) the extraction of the incident E-field along clinically relevant pathways inside …
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Novel Methods of RF-induced Heating Assessment and Heating Reduction Techniques for Active Implantable Medical Devices in MRI
… heating of active implantable medical devices (AIMDs) is a significant concern during magnetic resonance imaging (MRI). According to the tier-three approach proposed in ISO 10974, the device model (i.e., the transfer function [TF]) of AIMD should be developed and validated in a tissue-simulating …
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Fluctuations and Instantons in Complex Landscapes: From Ligand Unbinding to Proton Transfer
… entail ab initio molecular dynamics (AIMD) and quantum Monte Carlo methods (QMC) for computational enzymology. An ideal system for the application of AIMD, are the cytochromes P450 (CYP450s). Most AIMD calculations are performed using plane-wave (PW) density functional theory as an …
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Transition path sampling in organometallic catalysis: Overcoming the rare event problem in ab initio molecular dynamics
… approximation. Ab initio molecular dynamics (AIMD) is an obvious strategy to address these issues. Within these simulations, the full range of thermally accessible structures is explored and anharmonicity is expressed intrinsically. As AIMD simulations are computationally demanding, the …
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Analysis of a proposal to consolidate aircraft intermediate maintenance capabilities
… Aircraft Intermediate Maintenance Departments (AIMDs) located in the same geographical area. The expected benefits and drawbacks of consolidation are examined. The benefits discussed include manpower reduction, support equipment reduction, inventory reduction, and increased productivity. The …
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Structure and Mechanical Properties of Cement and Intermetallic Compounds via ab-initio Simulations
… cement hydrates. Ab initio molecular dynamics (AIMD) could be vital to solve critical problems in complex structural material such as cement. However, it is far too early to be applicable for cement. Thus, this study used intermetallic compounds as a test case to develop new AIMD methods. In …
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Exploration of the Application of Machine Learning to the Improvement of Interatomic Potentials
… Small scale ab initio molecular dynamics (AIMD) modeling is highly accurate but is computationally expensive. Classical molecular dynamics (CMD) simulations use interatomic potentials (IPs) to describe larger systems at a reduced computational cost, but with a reduced accuracy. Creating …
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Hydrolysis and aqueous corrosion of silicate and aluminosilicate glasses via ab initio molecular dynamics simulation
… simulated using ab initio molecular dynamics (AIMD). The atomic origin of the hydrolysis reaction is analyzed, and its effects on the structural, electronic, mechanical, and optical properties of the studied glasses are explored. A complete picture of interatomic bonding and charge transfer in …
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Accelerated atomistic prediction of structure, dynamics and material properties in molten salts
… theory (DFT) and ab initio molecular dynamics (AIMD) were used for property, structure and chemistry predictions for a variety of salts including LiF, KF, NaF, BeF2, LiCl, KCl, NaCl, prototypical Flibe (66.6%LiF-33.3%BeF2), and Flinak (46.5%LiF-11.5NaF-42%KF). Predictions include thermophysical …
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Temperature dependent structural, electronic and optical properties of the Si(100) surface from first principles
… Si(100) surface; ab-initio molecular dynamics (AIMD) using the Car-Parrinello Molecular Dynamics formalism (CPMD) and Born-Oppenheimer Molecular Dynamics (BOMD), related vibrational states (surface phonons) by calculating the vibrational density of states (VDOS) using a harmonic and anharmonic …
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Topics in Electromobility and Related Applications
… the Additive-Increase-Multiplicative-Decrease (AIMD) algorithms to minimise a cost utility function related to the power generation costs of distributed resources. We investigate the AIMD based strategy through simulation studies and we illustrate that the performance of the proposed method is …
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Determination of the Raman Spectra of Molten ZnCl2 and Thermophysical Properties of Polymerized C60 Solids Using Atomistic Computational Techniques
… particular, using ab initio molecular dynamics (AIMD) the different structural motifs present in molten ZnCl_2 were determined at 600K. The accuracy of the result was confirmed by the good agreement between the structural factors and radial distribution functions as determined from AIMD and …
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Understanding the role of local condensed phase environments in pyrolytic and catalytic biomass conversion
… theory (DFT) and ab initio molecular dynamics (AIMD) are used to elucidate the influence of such environments on the kinetics of biomass conversion reactions. Examples from cellulose pyrolysis and hydrogenation chemistry are studied to demonstrate the critical importance of considering the role …
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MRI Safety Concerns: Anatomy Impacts on Radiofrequency Induced Heating and Implant Impacts on Gradient Induced Peripheral Nerve Stimulation
… patients with Active Implanted Medical Devices (AIMD) are presented. For the patients with passive implants, the posture impacts are studied, and a new phantom is proposed to evaluate the RF-induced heating more accurately compared with the standard American Society for Testing and Materials …
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Perovskite interfaces with protective zinc compounds – DFT computation and related experiments
… applications. Ab initio molecular dynamics (AIMD) simulations at room temperature were also performed, revealing significant differences in the structural and electronic properties compared to static 0 K relaxation. This demonstrates that to obtain a realistic model of the perovskite/shell …
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A General Interfacial Capacitance Model for Nanomaterial Supercapacitors: Insights from Computational Quantum Mechanics
… Theory (DFT) and Ab-Initio Molecular Dynamics (AIMD) combined with the principles of microscopic polarization theory. Three case studies for graphene-based interfaces are presented as applications of the GICM: bilayer graphene on a silica substrate, nitrogen-doped graphene on a copper substrate, …
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