자료유형  

 학위논문

Control Number  

0017164451

International Standard Book Number  

9798346379973

Dewey Decimal Classification Number  

553.7

Main Entry-Personal Name  

Kali, Ritwick.

Publication, Distribution, etc. (Imprint  

[S.l.] : The Pennsylvania State University., 2024

Publication, Distribution, etc. (Imprint  

Ann Arbor : ProQuest Dissertations & Theses, 2024

Physical Description  

230 p.

General Note  

Source: Dissertations Abstracts International, Volume: 86-06, Section: B.

General Note  

Advisor: Milner, Scott T.;Joyce, William H.

Dissertation Note  

Thesis (Ph.D.)--The Pennsylvania State University, 2024.

Summary, Etc.  

요약Polymer membranes play a pivotal role in numerous separation processes and energy conversion technologies. Achieving targeted transport of specific species through these membranes is essential for enhancing their performance and efficiency. However, understanding the intricate molecular transport and exclusion phenomena within these membranes remains a challenge, often beyond the reach of experimental techniques alone. For decades, scientists have been relying on phenomenological models to understand molecular events based on macroscopic experimental results. However, models are only as good as the imagination of the modeler, and are often riddled with multiple assumptions, often missing the molecular physics of the material. Thus, to precisely understand the molecular events associated with transport within polymer membranes, we need carefully crafted molecular simulations, which act as virtual molecular microscopes, informing the imagination of both experimental and theoretical researchers.Molecular simulations, although precise, are expensive. Typical simulation sizes involve a few tens of thousands of atoms and span a few hundred nanoseconds in time. To make precise predictions, one must therefore resort to starting from different initial configurations and running multiple repeats to exhaustively sample the phase space.This dissertation involves careful molecular simulations, employing appropriately parameterized interaction force fields to investigate the selective transport of water within self-assembled polymer membranes. Specifically, our focus lies on nanoscopic channel-embedded biomimetic membranes and nanostructured polyelectrolyte membranes, aiming to elucidate the impact of various design parameters on transport and separation properties.Given the complexity of polymeric systems, characterized by their malleable nature and large molecular sizes, we develop innovative equilibration protocols and accelerated sampling techniques to overcome the challenges associated with long relaxation times. These protocols enable the generation of equilibrium configurations, as well as rapid kinetic and thermodynamic measurements, facilitating precise and accurate predictions of membrane performance. Insights from structure-function relationships extracted from the simulations have enabled us to transcend the selectivity-permeability trade-offs for both classes of membranes in this study. By bridging the gap between theory and application, this research contributes to advancing our understanding of polymer membrane behavior and offers insights for the design of advanced membrane materials with enhanced performance characteristics.The techniques introduced in this dissertation can be applied to set up different membrane self-assemblies and extended to explore versatile phenomena. For example, the protocols used for free energy calculation of the PAP channel can be used to study the stability of any macromolecular inclusion, including proteins in biological membranes. Furthermore, the methods we employ to characterize structure and transport can be transferred to explore other polymer films. Thus, the dissertation provides a detailed roadmap and best practices to set up careful simulations to study targeted molecular transport in polymer membranes.

Subject Added Entry-Topical Term  

Water.

Subject Added Entry-Topical Term  

Membranes.

Subject Added Entry-Topical Term  

Hydrogen bonds.

Subject Added Entry-Topical Term  

Hydration.

Subject Added Entry-Topical Term  

Salinity.

Subject Added Entry-Topical Term  

Molecular physics.

Subject Added Entry-Topical Term  

Polymer chemistry.

Index Term-Uncontrolled  

Polymer membranes

Index Term-Uncontrolled  

Molecular simulations

Added Entry-Corporate Name  

The Pennsylvania State University.

Host Item Entry  

Dissertations Abstracts International. 86-06B.

Electronic Location and Access  

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Control Number  

joongbu:654012