Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 20 of 81 for “"coarse graining"”.
-
Systematic coarse-graining of ionic liquid
We develop coarse-grained force fields (CGFFs) for computationally efficient and accurate molecular simulation of imidazolium-based ionic liquids (ILs). To obtain CGFF parameters, we employ a systematic coarse-graining approach based on the relative entropy (RE) method to reproduce not only the …
-
Multiresolution methods for materials modeling via coarse-graining
… be formulated using the wavelet transform as a coarse-graining technique. For small systems in which exact enumerations of all states is possible, we illustrate how the method recovers reasonably good estimates for physical properties (errors no more than 10%) with several orders of magnitude …
-
Applications of coarse-graining approaches : volume averaging, macrotransport theory and scaling concepts
Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 1999.
-
Coarse-graining electronic behavior in condensed matter systems : from electrons to continuum elasticity
… on electronic behavior is incorporated through coarse-grained interactions. Three specific systems are considered. In the first system of study, high momentum, plane wave states of the electronic wave function are coarse-grained, while the low momentum states are fully resolved. Moreover, the …
-
Coarse-graining and data mining approaches to the prediction of structures and their dynamics
… approaches to this problem is the systematic coarse-graining of less relevant degrees of freedom in order to obtain Hamiltonians that span larger length and time scale. Attempts to do this in the static regime (i.e. zero temperature) have already been developed, as well as thermodynamical …
-
Machine-learning of liquids: A multi-scale framework for liquid physics and coarse-graining using deep learning
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2022-04-06 without embargo terms
-
Computational Modeling and Analysis of Protein Interactions at Multiple Coarse-grained Levels in Biological Systems
… to their transient nature. This thesis em- ploys coarse-graining techniques to simplify protein structures while preserving their behavior to analyze protein interactions in different systems and address specific research questions. We focus on the Superoxide Dismutase 1 (SOD1) protein, which can …
-
Upscaling und Mehrgitterverfahren für Strömungen in heterogenen porösen Medien
… beruecksichtigt werden. Wir entwickeln mit der Coarse Graining Methode ein neues Verfahren zum Upscaling, indem das feinskalige Permeabilitaetsfeld hochskaliert wird. Durch das Hochskalieren enthaelt das Feld nur noch Heterogenitaeten, die auf Skalen groesser als eine gegebene Laengenskala …
-
Continuum models for intergranular films in silicon nitride and comparison to atomistic simulations
… the continuum fields to discrete data sets, coarse-graining methods are proposed. Two methods of measuring local atomic structure are developed, one based on Voronoi tessellations and the other based on bond-angle distribution functions. A coarse-graining method based on volume averaging over …
-
Application of All-Atom and Coarse-Grained Molecular Dynamics Simulations to Long Timescale Structural Transitions of Proteins
… resources) and finesse (the use of coarse graining methods). The applications include all-atom simulations of the mechanism of light detection by plant phototropins, the folding process of the WW domain and villin headpiece, the assembly and stability of a variety of viral capsids, …
-
Coarse-grained simulations to predict structure and properties of polymer nanocomposites
… this contribution, we develop (1) an equilibrium coarse-graining method to predict nanoparticle dispersion in a polymer melt, (2) a dynamic coarse-graining method to predict rheological properties of polymer-nanoparticle melt mixtures, and (3) a numerical approach that includes interfacial layer …
-
Structure, Assembly, and Maturation of High -Density Lipoproteins
… the development and subsequent refinement of a coarse-grained protein-lipid model developed to allow for long timescale simulations of lipoproteins. The coarse-grained model is validated through comparisons with small-angle X-ray scattering measurements and by reverse coarse-graining methods. …
-
Structure, Assembly, and Maturation of High-Density Lipoproteins
… the development and subsequent refinement of a coarse-grained protein-lipid model developed to allow for long timescale simulations of lipoproteins. The coarse-grained model is validated through comparisons with small-angle X-ray scattering measurements and by reverse coarse-graining methods. …
-
Renormalization group methods for dynamics of spatially extended systems
… microscopic dynamics may be related, via coarse graining, to the same macroscopic dynamics. This thesis makes two contributions in this direction: first, we obtain the correct description of the dynamics of a continuous system on a discrete lattice, and second, we study the macroscopic …
-
Multilevel Monte Carlo simulation of soft matter using coarse-grained models
… in such situations, one often relies on a coarse-grained description that integrates out microscopic degrees of freedom, yielding a model that is composed of mesoscopic particles with effective interactions. In most cases, this coarse-graining procedure is not exact, resulting in a biased …
-
Über Synchronisationsphänomene nichtlinearer akustischer Oszillatoren
… Oszillators abbilden lässt. Mit der Methode des Coarse Graining wird ein Modellansatz formuliert.
-
Transport in lattice fracture networks : concentration mean and variance
… effective equations for particle transport by coarse graining and ensemble averaging of the local scale Langevin equations. The results show that the mean transport can be captured exactly by an uncoupled continuous time random walk (CTRW) and the variance of the concentration by a novel …
-
Parameterization of the Gay-Berne coarse-grained potential from atomistically detailed anisotropic free energy volumes
… could be achieved within weeks or days. Coarse-graining, a sub-class of mesoscale modelling, is used to represent molecules in a reduced form as either regular spheroids (ellipsoids) or as continuum models, using specialized interaction potentials. The Gay-Berne is a one such coarse-grain …
-
Dinamica effettiva di sistemi quantistici driven chiusi e aperti
… Hilbert space. Our proposal only leverages on a coarse graining procedure of the time evolution and provides a systematic scheme to improve the approximations. The method is based on the Magnus expansion which expresses the solution of a differential equation into an exponential form. The result …
-
Aspects of SU(2|4) symmetric field theories and the Lin-Maldacena geometries
… at strong coupling. Finally, we study a natural coarse-graining of the vacua, and find that the associated geometries are singular. We define an entropy functional that vanishes for regular geometries, is non-zero for singular geometries, and is maximized by the thermal state.
Page 1 of 5