Publication

Structure of solid poly(tetrafluoroethylene): a computer simulation study of chain orientational, translational, and conformational disorder

1997
Journal Articles

Abstract

The nature of the orientational, translational, and conformational disorder exhibited by poly(tetrafluoroethylene) has been characterized with the help of mol. dynamics calcns. based on a new all-atom interaction potential function developed specifically for the perfluoroalkanes. The simulation has identified the following sequence of phenomena, which arise on heating the low-temp. cryst. phase: helical unwinding of chain segments, longitudinal jump diffusion of chains-without gauche defects-followed by generation of gauche defects. These observations accord well with exptl. data. [on SciFinder (R)]

Official source

https://infoscience.epfl.ch/entities/publication/c317f687-082c-4871-8699-b3fdc0bfa743

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1997
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/c317f687-082c-4871-8699-b3fdc0bfa743

About this result

Related concepts (32)

Simulation

A simulation is the imitation of the operation of a real-world process or system over time. Simulations require the use of models; the model represents the key characteristics or behaviors of the selected system or process, whereas the simulation represents the evolution of the model over time. Often, computers are used to execute the simulation. Simulation is used in many contexts, such as simulation of technology for performance tuning or optimizing, safety engineering, testing, training, education, and video games.

Computer simulation

Computer simulation is the process of mathematical modelling, performed on a computer, which is designed to predict the behaviour of, or the outcome of, a real-world or physical system. The reliability of some mathematical models can be determined by comparing their results to the real-world outcomes they aim to predict. Computer simulations have become a useful tool for the mathematical modeling of many natural systems in physics (computational physics), astrophysics, climatology, chemistry, biology and manufacturing, as well as human systems in economics, psychology, social science, health care and engineering.

Intrinsically disordered proteins

In molecular biology, an intrinsically disordered protein (IDP) is a protein that lacks a fixed or ordered three-dimensional structure, typically in the absence of its macromolecular interaction partners, such as other proteins or RNA. IDPs range from fully unstructured to partially structured and include random coil, molten globule-like aggregates, or flexible linkers in large multi-domain proteins. They are sometimes considered as a separate class of proteins along with globular, fibrous and membrane proteins.

Related publications (32)

Structure of solid poly(tetrafluoroethylene): a computer simulation study of chain orientational, translational, and conformational disorder

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Contributions

Funding sources

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