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You searched for subject:(Micelles Computer simulation). Showing records 1 – 3 of 3 total matches.

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Case Western Reserve University

1. LI, ZHENLONG. DYNAMICS OF POLYMER SELF-ASSEMBLY BY COMPUTER SIMULATION.

Degree: PhD, Macromolecular Science and Engineering, 2011, Case Western Reserve University

We studied the self-assembly dynamics of two polymeric systems, block copolymer micelles and supramolecular polymer solutions using computer simulation. Dissipative Particle Dynamics simulations were applied to study the equilibrium properties, kinetics of micellization and equilibrium chain-exchange in A2B3 and A4Bx(x=4,6,8) diblock copolymer micelle solutions. The critical micelle concentration, micelle aggregation number distribution and micelle structure were found to agree well with previous experimental and theoretical studies. The time-evolution of micelles from unimers is found to follow three stages: unimer consumption, equilibration of the number of micelles progressing mainly by the fusion/fission mechanism and slow adjustment of the weight-average aggregation number by micelle fusion, unimer and small aggregate exchange. The effect of polymer concentration, hydrophobic interaction energy and block length on the kinetics of micellization were also considered. By performing micelle hybridization simulations, we found the equilibrium chain exchange follows a first-order kinetic process and the characteristic time, mainly determined by chain expulsion and does not depend on polymer concentration. The chain exchange characteristic time, t, increases exponentially with core block length, NA and interaction parameter between blocks, ¿AB as t ~ exp(0.67¿ABNA). We also found that in contrast to theoretical predictions, chain exchange between micelles occurs more rapidly for micelles with a longer corona-block length due to a higher compatibility of diblock copolymers and therefore a lower potential barrier for chain expulsion. Using coarse-grained molecular dynamics simulations we studied the equilibrium and rheological properties of dilute and semi-dilute solutions of head-to-tail associating supramolecular polymers with our newly-developed model for spontaneous reversible association. We found that for a given spacer length all shear-rate-dependent reduced viscosity data collapse into one master curve with two power-law regions with increasingslopes due to change of the degree of self-assembling under shear. The equilibrium viscosity is found to obey a power-law scaling dependence with exponent 1.5 on oligomer volume fraction, in agreement with experimental observations for several dilute or semi-dilute solutions of supramolecular polymers, implying that dilute and semi-dilute supramolecular polymer solutions exhibit high polydispersity, but may not be sufficientlyentangled to follow the reptation mechanism of relaxation, expected for wormlike micelles. Advisors/Committee Members: Dormidontova, Elena (Advisor).

Subjects/Keywords: Polymers; self-assembly dynamics; block copolymer micelles; supramolecular polymer; computer simulation; DPD simulation; Molecular Dynamics simulation; micelle dynamics; viscosity

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

LI, Z. (2011). DYNAMICS OF POLYMER SELF-ASSEMBLY BY COMPUTER SIMULATION. (Doctoral Dissertation). Case Western Reserve University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=case1296234501

Chicago Manual of Style (16th Edition):

LI, ZHENLONG. “DYNAMICS OF POLYMER SELF-ASSEMBLY BY COMPUTER SIMULATION.” 2011. Doctoral Dissertation, Case Western Reserve University. Accessed August 08, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=case1296234501.

MLA Handbook (7th Edition):

LI, ZHENLONG. “DYNAMICS OF POLYMER SELF-ASSEMBLY BY COMPUTER SIMULATION.” 2011. Web. 08 Aug 2020.

Vancouver:

LI Z. DYNAMICS OF POLYMER SELF-ASSEMBLY BY COMPUTER SIMULATION. [Internet] [Doctoral dissertation]. Case Western Reserve University; 2011. [cited 2020 Aug 08]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=case1296234501.

Council of Science Editors:

LI Z. DYNAMICS OF POLYMER SELF-ASSEMBLY BY COMPUTER SIMULATION. [Doctoral Dissertation]. Case Western Reserve University; 2011. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=case1296234501


University of Florida

2. Farrell, Robert Anthony, 1956-. Thermodynamic modeling and molecular dynamics simulation of surfactant micelles.

Degree: 1988, University of Florida

Subjects/Keywords: Free energy; Hydrocarbons; Micelles; Modeling; Molecular dynamics; Molecules; Monomers; Simulations; Surfactants; Thermodynamics; Chemical Engineering thesis Ph. D; Micelles; Micelles  – Computer simulation; Surface active agents

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Farrell, Robert Anthony, 1. (1988). Thermodynamic modeling and molecular dynamics simulation of surfactant micelles. (Thesis). University of Florida. Retrieved from https://ufdc.ufl.edu/AA00004800

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Farrell, Robert Anthony, 1956-. “Thermodynamic modeling and molecular dynamics simulation of surfactant micelles.” 1988. Thesis, University of Florida. Accessed August 08, 2020. https://ufdc.ufl.edu/AA00004800.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Farrell, Robert Anthony, 1956-. “Thermodynamic modeling and molecular dynamics simulation of surfactant micelles.” 1988. Web. 08 Aug 2020.

Vancouver:

Farrell, Robert Anthony 1. Thermodynamic modeling and molecular dynamics simulation of surfactant micelles. [Internet] [Thesis]. University of Florida; 1988. [cited 2020 Aug 08]. Available from: https://ufdc.ufl.edu/AA00004800.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Farrell, Robert Anthony 1. Thermodynamic modeling and molecular dynamics simulation of surfactant micelles. [Thesis]. University of Florida; 1988. Available from: https://ufdc.ufl.edu/AA00004800

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


Case Western Reserve University

3. Wang, Shihu. Computer Simulation and Mathematical Modeling of Reversibly Associated Polymers.

Degree: PhD, Macromolecular Science and Engineering, 2010, Case Western Reserve University

Reversible and specific interactions have been employed extensively for the preparation of smart materials and biomaterials. Using computer simulation and mathematical modeling, we studied the equilibrium properties of different polymeric systems that utilize these interactions, including metal-ligand and ligand-receptor interactions. The equilibrium properties of metallo-supramolecular micelles formed by core- and corona- blocks connected via 2:1 ligand-metal complexes were studied by analyzing the competition of 2:1 and 1:1 metal-ligand complexation in the bulk and on the core surface as well as steric interactions between neighboring corona blocks attached to the surface. We found that increasing association energy for the second metal-ligand bond or decreasing corona block length can enhance the micelle core surface coverage. 3:1 ligand-metal complexation leads to the self-assembly of linear end-functionalized oligomers in solution and formation of a metallo-supramolecular network in a limited range of metal-to-oligomer ratios and at a sufficiently large oligomer concentration. We studied the conditions of network formation and investigated the properties of metallo-supramolecular networks, such as elastic plateau modulus, mesh-size and molecular weight between effective crosslinks. The obtained results were in qualitative agreement with experimental data. We showed that cis-trans isomerization of 2:1 ligand-metal complexes being in equilibrium with 3:1 ligand-metal complexes significantly affects self-assembly and network formation of metallo-supramolecular polymers. We predicted conditions when trans-cis isomerization can trigger sol-network transition and cause a significant change in materials properties. The molecular mechanisms of network transformation upon cis-trans isomerization were discussed. Ligand-receptor interactions have been employed to enhance the targeting efficiency of nanoparticles. We systematically studied the influence of different design parameters of a spherical nanoparticle tethered with monovalent ligands on its targeting efficiency to planar cell surfaces containing mobile receptors. Predictions were made regarding the preferable nanoparticle design to achieve high affinity of a nanoparticle to cell surface. We also discussed the selectivity of nanoparticle targeting to cells with a high receptor density and made recommendations for the desirable nanoparticle design to improve targeting selectivity. Advisors/Committee Members: Dormidontova, Elena E. (Advisor).

Subjects/Keywords: Biomedical Research; Biophysics; Engineering; Materials Science; Physics; Polymers; Computer Simulation; Monte Carlo; Bond Fluctuation Model; Metal-Ligand Interaction; Metallo-Supramolecular Micelles; Metallo-Supramolecular Gels; cis-trans Isomerization; Ligand-Receptor Interaction; Nanoparticle Targeting; Targeting Efficiency

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Wang, S. (2010). Computer Simulation and Mathematical Modeling of Reversibly Associated Polymers. (Doctoral Dissertation). Case Western Reserve University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=case1275488088

Chicago Manual of Style (16th Edition):

Wang, Shihu. “Computer Simulation and Mathematical Modeling of Reversibly Associated Polymers.” 2010. Doctoral Dissertation, Case Western Reserve University. Accessed August 08, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=case1275488088.

MLA Handbook (7th Edition):

Wang, Shihu. “Computer Simulation and Mathematical Modeling of Reversibly Associated Polymers.” 2010. Web. 08 Aug 2020.

Vancouver:

Wang S. Computer Simulation and Mathematical Modeling of Reversibly Associated Polymers. [Internet] [Doctoral dissertation]. Case Western Reserve University; 2010. [cited 2020 Aug 08]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=case1275488088.

Council of Science Editors:

Wang S. Computer Simulation and Mathematical Modeling of Reversibly Associated Polymers. [Doctoral Dissertation]. Case Western Reserve University; 2010. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=case1275488088

.