Lattice polymer automata

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We present a new style of molecular dynamics and self-assembly simulation, the Lattice Polymer Automaton (LPA). In the LPA all interactions, including electromagnetic forces, are decomposed and communicated via propagating particles, {open_quotes}photons.{close_quotes} The monomer-monomer bondforces, the molecular excluded volume forces, the longer range intermolecular forces, and the polymer-solvent interactions may all be modeled with propagating particles. The LPA approach differs significantly from both of the standard approaches, Monte Carlo lattice methods and Molecular Dynamics simulations. On the one hand, the LPA provides more realism than Monte Carlo methods, because it produces a time series of configurations of a single molecule, ... continued below

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27 p.

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Rasmussen, S. & Smith, J.R. May 1, 1995.

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This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 12 times . More information about this article can be viewed below.

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  • Rasmussen, S. Los Alamos National Lab., NM (United States)
  • Smith, J.R. Massachusetts Media Lab., Cambridge, MA (United States). Physics and Media Group

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Description

We present a new style of molecular dynamics and self-assembly simulation, the Lattice Polymer Automaton (LPA). In the LPA all interactions, including electromagnetic forces, are decomposed and communicated via propagating particles, {open_quotes}photons.{close_quotes} The monomer-monomer bondforces, the molecular excluded volume forces, the longer range intermolecular forces, and the polymer-solvent interactions may all be modeled with propagating particles. The LPA approach differs significantly from both of the standard approaches, Monte Carlo lattice methods and Molecular Dynamics simulations. On the one hand, the LPA provides more realism than Monte Carlo methods, because it produces a time series of configurations of a single molecule, rather than a set of causally unrelated samples from a distribution of configurations. The LPA can therefore be used directly to study dynamical properties; one can in fact watch polymers move in real time. On the other hand, the LPA is fully discrete, and therefore much simpler than traditional Molecular Dynamics models, which are continuous and operate on much shorter time scales. Due to this simplicity it is possible to simulate longer real time periods, which should enable the study of molecular self-organization on workstations supercomputers are not needed.

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27 p.

Notes

OSTI as DE95011980

Source

  • Self-organization of biopolymers, Jena (Germany), 10-13 Apr 1994

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  • Other: DE95011980
  • Report No.: LA-UR--95-1543
  • Report No.: CONF-9404261--1
  • Grant Number: W-7405-ENG-36
  • Office of Scientific & Technical Information Report Number: 70776
  • Archival Resource Key: ark:/67531/metadc711773

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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  • May 1, 1995

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  • Sept. 12, 2015, 6:31 a.m.

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  • June 24, 2016, 12:58 p.m.

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Rasmussen, S. & Smith, J.R. Lattice polymer automata, article, May 1, 1995; New Mexico. (digital.library.unt.edu/ark:/67531/metadc711773/: accessed December 15, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.