Dynamic Density Functional Theory

Fraai]e J G E M 1993 Dynamic density functional theory for micro-phase separation kinetics of block copolymer melts J. Chem. Phys. 99 9202... 

Allan, D. A., and M. P. Teter (1987). Nonlocal pseudopotentials in molecular-dynamical density-functional theory application to SiOj. Phys. Rev. Lett. 59, 1136-39. 

Talanquer V, Oxtoby DW (1994) Dynamical density functional theory of gas-liquid nucleation. J Chem... 

Berces, A., Enright, G., Nukada, T., Whitfield, D. M. The Conformational Origin of the Barrier to the Formation of Neighboring Group Assistance in Glycosylation Reactions A Dynamical Density Functional Theory Study. J. Am. Chem. Soc. 2001, 123, 5460-5464. 

The migratory insertion of CO into the Ti-Me bond in Cp2TiMe2 has been investigated by both static and dynamic density functional theory calculations. CO coordination prior to insertion has been analyzed considering both lateral and central approaches, and the two pathways were found to be kinetically equivalent. The 0- outside r -bound acyl complex is more stable than the 0- inside isomer by 4.0kcal mol-1, with an isomerization energy barrier of 9.6kcal mol-1.1334... 

Figure 19.6. Illustration of dynamic density functional theory simulations of the effects of applying a steady shear to a 55% aqueous solution of the Pluronic L64 triblock copolymer surfactant (ethylene oxide) (propylene oxidej- /ethylene oxide)13 [96]. The mesosphases are shown at different times during the simulation. In agreement with experimental results, the hexagonal lattice forms with one lattice vector perpendicular to the plane of shear. 

To date, there has only been one attempt to develop a dynamic density functional theory for systems in which inertia plays a role [8]. However, it has been shown that the formal proof for the existence of a quantum mechanical dynamical density functional theory by Runge and Gross can be applied to classical systems [9] by starting from the Liouville equation for Hamiltonian systems (instead of the time-dependent Schrodinger equation), which therefore includes inertia terms. However, the proof is not of practical use (see below). 

Dynamic Density Functional Theory (DDFT), Fig. 1 Illustration of the local equilibrium approximation involved in the development of the DDFT. The left-hand side illustrates the nonequilibrium evolution of the density p(r t) thin lines) up to time t thick line). For the time evolution, the equal-time correlation function g(r, r t) is... 

Dynamic Density Functional Theory (DDFT), Fig. 2 Schematic phase diagram of a system of Brownian particles with an attractive interaction. 4> in is the depth of the attractive minimum of the interaction potential, and p is the particle density (averaged of the syston volume). Only the states above ihtfull line, the bimodal, are stable. The states between the full and the dashed lines, the spinodal, are metastable, and the states below the spinodal are linearly unstable. The system considered in Archer and Evans [7] is quenched from a stable slate circle) into the unstable region as indicated by the vertical arrow... 

Marconi UMB, Tarazona P (2000) Dynamic density functional theory of fluids. J Phys Condens Matter 110 8032-8044... 

Archer AJ, Evans R (2004) Dynamical density functional theory and its application to spinodal decomposition. J Chem Phys 121 4246-4254... 

Archer AJ (2006) Dynamical density functional theory for dense atomic liquids. J Phys Condens Matter 18 5617-5628... 

Archer AJ, Rauscher M (2004) Dynamical density functional theory for interacting Brownian particles stochastic or deterministic J Phys A Math Gen... 

Perma F, Tarazona P (2003) Dynamic density functional theory for steady currents application to colloidal particles in narrow channels. J Chem Phys 119 1766-1776... 

Microdomain stmctures of 3-miktoarm star terpolymers in a three-dimensional space were investigated using the dynamic density functional theory (DDFT). Analysis of DDFT demonstrates that the junction points are restricted to lie on... 

The theoretical methods to investigate the evolution kinetics of ordered microdomain structures are those in the atomic-scale including molecular dynamics simulations, Monte Carlo simulations, dynamic SCFT, dynamic density functional theory (DDFT), and those in the meso-scale including dissipative particle dynamics (DPD) simulations, etc. More details of these approaches can be found in the literatures. 

Bentham PB, Romak CG, Shmvell HF (1985) A Raman spectroscopic study of the equilibria in aqueous solutions of Hg(II) chloride. Can J Chem 63 2303-2307 Berces A, Nukada T, Margl P, Ziegler T (1999) Solvation of Cu in water and ammonia insight from static and dynamical density functional theory. J Phys Chem 103 9693-9701 Berendsen HJC, Grigera JR, Straatsma TP (1987) The missing term in effective pair potentials. J Phys Chem 91 6269-6271... 

The mesoscopic regime lies between discrete particles and finite element representations of a continuum. Examples of mesoscopic field-theoretic methods are complex Langevin technique (CLT), time-dependent Ginzburg-Landau (TDGL) approach, and dynamic density functional theory (DDFT) method. 

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