Journal ArticleDOI
Factors Responsible for the Aggregation of Poly(vinyl alcohol) in Aqueous Solution as Revealed by Molecular Dynamics Simulations
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Molecular dynamics simulations are used to study structure and dynamics of poly(vinyl alcohol) and water in aqueous solution as a function ofconcentration at different temperatures in the range 278.Abstract:
Molecular dynamics simulations are used to study structure and dynamics of poly(vinyl alcohol) and water in aqueous solution as a function ofconcentration at different temperatures in the range 278...read more
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A Systematic Approach to the Development of Cilostazol Nanosuspension by Liquid Antisolvent Precipitation (LASP) and Its Combination with Ultrasound.
TL;DR: In this paper, a bottom-up method of precipitation-sonication was demonstrated to be a successful approach to improve the dissolution characteristics of poorly soluble, BCS class II drug cilostazol by reducing its particle size below micron scale.
Journal ArticleDOI
Rheological investigation on the associative properties of poly(vinyl alcohol) solutions
TL;DR: In this paper , a sticky-blob model was proposed to predict the concentration dependence of the specific viscosity and the chain relaxation time in the entanglement regime of polyvinyl alcohol (PVOH) solutions.
Journal ArticleDOI
Parisi et al.: Rheological investigation on the associative properties of poly(vinyl alcohol) solutions
Daniele Parisi,Colin D. Ditillo,Aijie Han,Seth Lindberg,Mark William Hamersky,Ralph H. Colby +5 more
TL;DR: In this article , a sticky-blob model was proposed to predict the concentration dependence of the specific viscosity and the chain relaxation time in the entanglement regime of polyvinyl alcohol (PVOH) solutions.
Journal ArticleDOI
On-line ascertain the processing fluidity of concentrated poly(vinyl alcohol) aqueous solutions
TL;DR: In this paper , a self-made hydrothermal kettle with a built-in online viscometer was used to systematically trace the changes of apparent viscosity (ηap) of PVA aqueous solutions arising from the variables of Top (up to 160 °C), CPVA (high as 28%) and PD (largest at 3000).
References
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VMD: Visual molecular dynamics
TL;DR: VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids, which can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods.
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Molecular dynamics with coupling to an external bath.
TL;DR: In this paper, a method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling, which can be easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints.
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Canonical dynamics: Equilibrium phase-space distributions
TL;DR: The dynamical steady-state probability density is found in an extended phase space with variables x, p/sub x/, V, epsilon-dot, and zeta, where the x are reduced distances and the two variables epsilus-dot andZeta act as thermodynamic friction coefficients.
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A smooth particle mesh Ewald method
TL;DR: It is demonstrated that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N), which is comparable to that of a simple truncation method of 10 A or less.
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Polymorphic transitions in single crystals: A new molecular dynamics method
Michele Parrinello,A. Rahman +1 more
TL;DR: In this paper, a new Lagrangian formulation is introduced to make molecular dynamics (MD) calculations on systems under the most general externally applied, conditions of stress, which is well suited to the study of structural transformations in solids under external stress and at finite temperature.