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Showing 1 to 9 of 9 for “"Ring polymer"”.
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Ring-polymer approaches to instanton theory
Inspired by the success of the ring-polymer molecular dynamics (RPMD) method, we derive a transition-state-theory version (RPTST) with a dividing surface which is, in general, conical in ring-polymer space. It is explained why this conical form is a good approximation to the optimal dividing …
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Ring polymer dynamics in dilute and concentrated solutions with advances in automated flow control
Submission published under a 24 month embargo labeled 'U of I Access', the embargo will last until 2024-05-01
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Single molecule studies of polymers and self-assembling materials: Effects of chain topology and entanglements
Understanding the dynamics of polymer solutions and functional materials in nonequilibrium flow conditions is of key importance for controlling materials properties during processing, which often involves highly nonequilibrium states that cannot be understood in terms of equilibrium principles or …
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Matsubara Dynamics and its Practical Implementation
… methods, Centroid Molecular Dynamics and Ring Polymer Molecular Dynamics, are based on quantifiable approximations to the Matsubara dynamics time-correlation function. This provides these methods with a stronger theoretical foundation and helps to explain their strengths and shortcomings. …
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Approximations to Matsubara Dynamics for Vibrational Spectra
… coherence. Standard path-integral methods like ring-polymer molecular dynamics and centroid molecular dynamics introduce well-understood artefacts in the high-frequency stretching modes. Quasicentroid molecular dynamics (QCMD), a curvilinear mean-field approximation to Matsubara dynamics, …
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Path-integral studies of quantum statistical effects in vibrational spectroscopy
… with classical real-time trajectories, by filtering out the high-frequency components of the imaginary-time Feynman paths that are responsible for quantum coherence. Using a simple model of perturbed harmonic oscillators, it is shown that most of the intensity differences between quantum and …
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Dissipative Matsubara Dynamics
… used path-integral chemical dynamics methods are Ring-polymer molecular dynamics (RPMD) and Centroid molecular dynamics (CMD). Both of these were originally proposed as heuristic approximations, which were justified by analytic limits and empirical evidence.In 2015, the Matsubara-dynamics theory …
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Predictive chemical kinetics : enabling automatic mechanism generation and evaluation
… This is especially important when considering novel engine technologies, which are often very sensitive to fuel chemistry. The large number of candidate fuels and the high expense of experimental engine tests motivates the use of predictive theoretical methods to help quickly identify the …
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Single polymer dynamics in semi-dilute solutions: linear and ring polymers
"Synthetic and biological polymers are ubiquitous in nature and modern technologies. Traditional characterization methods of polymeric materials rely on bulk level measurements that can provide useful information on material properties. However, these methods generally cannot access underlying …