Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Molecular dynamics glass-forming systems

The MCT correctly describes the dynamics of colloidal glasses. " Its applicability to organic low-molecular-weight glass-forming systems is controversially discussed. [Pg.211]

Fig. 4.1 a Typical time evolution of a given correlation function in a glass-forming system for different temperatures (T >T2>...>T ), b Molecular dynamics simulation results [105] for the time decay of different correlation functions in polyisoprene at 363 K normalized dynamic structure factor at the first static structure factor maximum solid thick line)y intermediate incoherent scattering function of the hydrogens solid thin line), dipole-dipole correlation function dashed line) and second order orientational correlation function of three different C-H bonds measurable by NMR dashed-dotted lines)... [Pg.68]

Very accurate PCS measurements for different T and P conditions were carried out on different molecular glass-forming systems by Patkowski and co-workers, including epoxy oligomers [129-131], and the van der waals liquids PDE [132,133], BMPC [134], and BMMPC [135], In most of the investigated systems, master curves are obtained for kww(T,P) of the a-relaxation plotted versus xa(T,P), with the value decreasing (broader dispersion) as the dynamics slow (longer xa(T,P).). This is another evidence that the a-dispersion is directly related to the relaxation time. [Pg.514]

G. Floudas, M. Paluch, A. Gizybowski, K.L. Ngai, Pressure Effects on Polymer Blends in Molecular Dynamics of Glass-forming Systems (Springer, Berlin, 2011)... [Pg.1351]

The mode-coupling theory (MCT) " approaches glass-forming systems by a liquid of hard spheres. Its molecular dynamics is described as the solution of a generalized nonlinear oscillator equation ... [Pg.210]

Figure 13 A modified Angell plot of the rescaled fragility displaying the dependence of the structural relaxation times to the scaling quantity r = f I/" for some typical van der Waals liquids and polymers. From Floudas, G. Paluch, M. Grzybowski, A. Ngai, K.L. Molecular Dynamics of Glass-Forming Systems Effects of Pressure Springer Heidelberg, 2011. ... Figure 13 A modified Angell plot of the rescaled fragility displaying the dependence of the structural relaxation times to the scaling quantity r = f I/" for some typical van der Waals liquids and polymers. From Floudas, G. Paluch, M. Grzybowski, A. Ngai, K.L. Molecular Dynamics of Glass-Forming Systems Effects of Pressure Springer Heidelberg, 2011. ...
Floudas, G. Paluch, M. Grzybowski, A. Ngai, K. L. Molecular Dynamics ot Glass-Forming Systems Ettects ot Pressure-, Springer Heidelberg, 2011. [Pg.844]

This chapter discusses the form and parameterization of the potential energy terms that are used for the atomistic simulation of polymers. The sum of potential terms constitutes a molecular force field that can be used in molecular mechanics, molecular dynamics, and Monte Carlo simulations of polymeric systems. Molecular simulation methods can be used to determine such properties as PVT data, selfdiffusion coefficients, modulus, phase equilibrium, x-ray and neutron diffraction spectra, small molecule solubility, and glass transition temperatures with considerable accuracy and reliability using current force fields. Included in the coverage of Chapter 4 is a review of the fundamentals of molecular mechanics and a survey of the most widely used force fields for the simulation of polymer systems. In addition, references to the use of specific force fields in the study of important polymer groups are given. [Pg.59]

The past and current series of molecular dynamics simulations, either those predominantly discussed here or the many others using other potential forms, have provided useful insight into molecular behavior in glass and crystalline systems. However, newer and better techniques will come forward with the advance of faster computers and more accurate interatomic potentials. While ab initio techniques will also advance in kind, the use of the more simplified models that incorporate the most important features of a system of interest will enable reasonably accurate simulations of much larger systems (0(10 -10 )) or longer time frames than currently available. Such large scale calculations will then fit much more closely to the experimental world and provide better links to experimental data and, more importantly, data interpretation. [Pg.164]


See other pages where Molecular dynamics glass-forming systems is mentioned: [Pg.88]    [Pg.67]    [Pg.142]    [Pg.137]    [Pg.588]    [Pg.746]    [Pg.195]    [Pg.1322]    [Pg.438]    [Pg.206]    [Pg.5]    [Pg.13]    [Pg.344]    [Pg.607]    [Pg.832]    [Pg.391]    [Pg.53]    [Pg.140]    [Pg.201]    [Pg.53]    [Pg.142]    [Pg.381]    [Pg.72]    [Pg.547]    [Pg.575]    [Pg.90]    [Pg.207]    [Pg.98]    [Pg.98]    [Pg.142]    [Pg.225]    [Pg.240]    [Pg.334]    [Pg.1348]    [Pg.282]    [Pg.204]    [Pg.200]    [Pg.309]    [Pg.60]    [Pg.2236]    [Pg.286]    [Pg.84]   
See also in sourсe #XX -- [ Pg.595 ]




SEARCH



Dynamic system

Dynamical systems

Forming system

Glass dynamics

Glass-forming systems

Molecular dynamics systems

Molecular glasses

© 2024 chempedia.info