Skip to main content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

A Fundamental Study of the Conformational Phase Behavior of Chain Molecules at Interfaces

Summary

Chain molecules tethered or adsorbed to solid surfaces are at the heart of a wide range of technologies. Examples include colloidal particle stabilization, chromatographic materials, and drug delivery methods.  Unfortunately, despite significant computational and theoretical efforts, important fundamental questions remain.  In particular, a basic understanding of how the conformational phase behavior of tethered and adsorbed chain molecules depends on thermodynamic constraints and surface chemistry is still lacking. To address this, we comprehensively study the conformational phase behavior of model homopolymers at solid surfaces using advanced Monte Carlo simulation techniques that provide the free energy of the system of interest to within an additive constant.  We systematically determine how factors such as chain length, chain density, and chain-surface interactions impact the resulting structure of adsorbed and tethered polymers.

Description

No Description

Intended Impact

Predicting how the conformational phase behavior of tethered chain molecules depends on external variables is challenging.  Understanding how even simple models for tethered chain molecules depend on external variables will greatly aid our understanding of tethered chain systems.

Goals

To determine how variables such as temperature, chain density, chain length, surface interactions, etc., impact the conformational phase behavior of tethered chains.

Research Activities

We have investigated the conformational phase behavior of tethered chain systems using temperature expanded Monte Carlo techniques at thousands of state points, covering densities from the isolated chains to the thin film limit, and a broad range of temperatures.  To date, we have investigated the impact of surface interactions, chain stiffness, and tethering geometry on conformational phase behavior.

Major Accomplishments

We have demonstrated that simulation may be used as an effective guide to understanding the conformational phase behavior of tethered chain systems.

Created March 19, 2013, Updated May 22, 2018