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Monday, July 27, 2020 | History

4 edition of Molecular dynamics study of tethered chains found in the catalog.

Molecular dynamics study of tethered chains

Molecular dynamics study of tethered chains

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  • 36 Currently reading

Published by U.S. Dept. of Commerce, Technology Administration, National Institute of Standards and Technology in Gaithersburg, MD .
Written in English

    Subjects:
  • Monomolecular films,
  • Molecular dynamics

  • Edition Notes

    StatementRaymond D. Mountain ... [et al.]
    SeriesNISTIR -- 6481
    ContributionsMountain, R. D, National Institute of Standards and Technology (U.S.)
    The Physical Object
    FormatMicroform
    Pagination21 p.
    Number of Pages21
    ID Numbers
    Open LibraryOL14509810M
    OCLC/WorldCa44436560

    This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics. Stresses easy-to-use molecules * Provides sample calculations and figuresCited by:   The particular thiol that we study is 6-mercaptohexanol (MCH), which has a typical length of six carbon atoms in a chain ended by the hydroxyl radical. The environment of the end oxygen is similar to the connection to a 3' terminal of DNA. A perfect Au() surface of either two or three layers is used to study the by:

    A novel Stochastic Event-Driven Molecular Dynamics (SEDMD) algorithm is developed for the simulation of polymer chains suspended in a solvent. The polymers are represented as chains of hard spheres tethered by square wells and interact . A novel Stochastic Event-Driven Molecular Dynamics (SEDMD) algorithm is developed for the simulation of polymer chains suspended in a solvent. The SEDMD algorithm is described in detail and applied to the study of the dynamics of a polymer chain tethered to a hard-wall subjected to uniform shear. SEDMD closely reproduces results obtained Author: DonevAleksandar, L GarciaAlejandro, J AlderBerni.

    During recent decades it has become feasible to simulate the dynamics of molecular systems on a computer. The method of molecular dynamics (MD) solves Newton's equations of motion for a molecular system, which results in trajectories for all atoms in the system. From these atomic trajectories a variety of properties can be g: tethered chains. Single polymer dynamics offers a powerful approach to study molecular-level interactions and dynamic microstructure in materials. Direct visualization of single polymer chains has uncovered new ideas regarding the rheology and nonequilibrium dynamics of macromolecules, including the importance of molecular individualism, dynamic heterogeneity, and molecular Cited by:


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Molecular dynamics study of tethered chains Download PDF EPUB FB2

The results of a series of molecular dynamics simulations of monolayer films formed by tethered, long chain molecules (octadecanthiol) are : Raymond D. Mountain, Joseph B. Hubbard, Curtis W. Meuse, V Simmons. Get this from a library. Molecular dynamics study of tethered chains.

[R D Mountain; National Institute of Standards and Technology (U.S.);]. Molecular dynamics simulations of short ethylene oxide chains tethered to surfaces reveal helical order and small cavities depending on the local surface : R.D.

Mountain, V. Simmons, C.W. Meuse, J.B. Hubbard. Get this from a library. Molecular dynamics simulation of tethered chains. [R D Mountain; National Institute of Standards and Technology (U.S.)]. An interesting and important single-molecule problem is that of the dynamics of a polymer chain tethered to a solid surface and subjected to a shear flow.

An experimental study of such a system was reported by Doyle et al. (Phys. Rev. Lett. 84, ()), and their results showed a surprising recirculating motion of the DNA by:   Molecular dynamics (MD) simulations are reported for an anchored bilayer formed by the intercalation of cetyl trimethyl ammonium (CTA) and CH3(CH2)15N+(CH3) ions in a layered solid, CdPS3.

The intercalated CTA ions are organized with the cationic headgroups tethered to the inorganic sheet and the hydrocarbon tails arranged as by: Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges.

The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics Cited by: Tethered bilayer lipid membranes (tBLMs) provide a stable platform for modeling the dynamics and order of biological membranes where the tethers mimic the cytoskeletal supports present in biological cell membranes.

In this paper coarse-grained molecular dynamics (CGMD) is applied to study the effects of tethers on lipid membrane by: 3. Heyes, D. Dini, D. and Smith, E. Incremental viscosity by non-equilibrium molecular dynamics and the Eyring Journal of Chemical Physics, Vol Cited by: 7.

The effects of introducing POSS moieties onto polymeric chains as pendant groups have been explored via atomistic molecular dynamics simulations. The simulation predicted volume–temperature properties and X-ray scattering intensities are in good agreement with experimental results for all three polymers by: We use molecular dynamics simulations to study the behavior of mono-tethered nanoparticles on solid surfaces.

In our model particle–particle and particle–chain interactions are repulsive, while chain–chain interactions are attractive. Two surfaces are considered: the first one attracts particles and the other attracts chains. The dynamics of tethered DNA molecules on the surface of a microchannel was explored by Doyle et al.

using single-molecule experiments and Brownian dynamics simulations. The free end of an end-tethered chain undergoes a continuous recirculating motion when exposed to a shear flow. This phenomenon is known as the cyclic by: 1. The molecular dynamics and rheology of polymer melts near the flat surface by Rouse mode correlation functions of surface-tethered chains Study hard what interests you the most in the most undisciplined, irreverent and original manner possible.

A molecular dynamics study of a reversed-phase liquid chromatography model [microform] / Joseph T. Slush Molecular dynamics study of tethered chains [microform] / Raymond D. Mountain [et al.] Rotational dynamics of small and macromolecules: proceedings of a workshop held at the Zentrum fur inte.

Simulations of a chain of 76 monomers tethered to a ball on one end and to a wall on the other show that extensions >15 nm are extremely infrequent. For the range of extensions that typically occur at equilibrium, variation of the values of the two spring constants over an order of magnitude does not significantly alter the quality of the by: Molecular dynamics simulation of the aqueous canonical ensemble of the hybrid showed the stable molecular conformation to reveal a SiO2 NP spherical core encapsulated by a hydrophobically.

The adhesion between a glassy polymer melt and substrate is studied in the presence of end-grafted chains chemically attached to the substrate surface. Extensive molecular dynamics simulations have. The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering.

Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:• Presents advances in methodologies, Missing: tethered chains.

This work presents a study of cholesterol's effects on archaebacterial cell membranes using coarse grain molecular dynamic simulations. As a major component in biological membranes, cholesterol is closely related to the dynamics of lipids and biomechanical properties of the membrane.

A coarse grained molecular dynamics (CGMD) model is constructed to study. Adsorption of human lysozyme on hydrophobic graphite is investigated through atomistic computer simulations with molecular mechanics (MM) and molecular dynamics (MD) techniques.

The chosen strategy follows a simulation protocol proposed by the authors to model the initial and the final adsorption stage on a bare by:. Although covalent adaptable networks have been researched extensively in the past, knowledge about the macromolecular level network alternations is limited.

In this study, molecular dynamics simulations are used to investigate the macromolecular details of bond exchange reactions in a recently reported epoxy by: Written by leading experts from around the world, Monte Carlo and Molecular Dynamics Simulations in Polymer Science comprehensively reviews the latest simulation techniques for macromolecular g: tethered chains.Molecular dynamics simulations are applied to investigate the cylindrical polyelectrolyte brushes in monovalent and multivalent salt solutions.

By varying the salt valence and concentration, the brush thickness, shape factor of grafted chains, and distributions of monomers and ions in the solutions are by: 4.