Molecular Dynamics Simulation of the Association Model Colloidal Particles in Two Dimensions

Havemann, U.; Grivtsov, A. G.; Merkulenko, N. N.

doi:10.1021/j100042a028

Cited by 3 publications

(6 citation statements)

References 1 publication

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“…Besides the main minimum they show oscillations damped with distance. The qualitative features of the effective pair potential thus resemble the effective colloid-colloid potentials evaluated from MD simulations for colloidal particles floating in a solvent (Havemann et al 1995). They also show a qualitative resemblance to the DLVO potential in the sense that, besides the main attractive part, there are weaker outer minima (though the DVLO potential has a single extra minimum).…”

Section: Assessment Of Interparticle Potential For the Pfc Modelsupporting

confidence: 52%

“…(The PY estimate is in a qualitative agreement with the HNC, however, with spurious cusps, whose position is sensitive to fine details of the evaluation process.) The HNC pair potentials are fairly complex and show several minima resembling to MD simulation results for colloids (Havemann et al 1995). They display some qualitative resemblance to the DVLO potential in the sense that besides the main attractive part there are weak outer minima.…”

Section: Assessment Of Interparticle Potential For the Pfc Model From...mentioning

confidence: 58%

“…In the present work, we attempt to use the structural properties of the glassy state to deduce an effective pair potential for the PFC model. This is motivated by the fact that pair potentials have been evaluated for simple liquids (such as metals (Simoji 1977) and colloids (Havemann et al 1995, Fritz-Popovski 2009 from structural data using the Percus-Yevick (PY, 1958) and/or hypernetted chain (HNC, van Leeuven et al 1959) approximations (see e.g. Shimoji 1977).…”

Section: Assessment Of Interparticle Potential For the Pfc Model From...mentioning

confidence: 99%

“…In the present work, we attempt to use the structural properties of the glassy state to deduce an effective pair potential for the PFC model. This is motivated by the fact that effective pair potentials have been evaluated for simple liquids (such as metals Shimoji 1977) and for colloids (Havemann et al 1995, Fritz-Popovski 2009 from structural data using the Percus andYevick (1958), hypernetted chain (van Leeuwen et al 1959) and other approximate closures combined with the Ornstein and Zernike (1914) equation. More reliable results might be expected for the pair potential if evaluated by advanced simulation assisted methods from structural data (Schommers 1983).…”

Section: Assessment Of Interparticle Potential For the Pfc Modelmentioning

confidence: 99%

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Polymorphism, crystal nucleation and growth in the phase-field crystal model in 2D and 3D

Tóth

Tegze

Pusztai

et al. 2010

J. Phys.: Condens. Matter

140

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We apply a simple dynamical density functional theory, the phase-field crystal (PFC) model of overdamped conservative dynamics, to address polymorphism, crystal nucleation, and crystal growth in the diffusion-controlled limit. We refine the phase diagram for 3D, and determine the line free energy in 2D and the height of the nucleation barrier in 2D and 3D for homogeneous and heterogeneous nucleation by solving the respective Euler-Lagrange (EL) equations. We demonstrate that, in the PFC model, the body-centered cubic (bcc), the face-centered cubic (fcc), and the hexagonal close-packed structures (hcp) compete, while the simple cubic structure is unstable, and that phase preference can be tuned by changing the model parameters: close to the critical point the bcc structure is stable, while far from the critical point the fcc prevails, with an hcp stability domain in between. We note that with increasing distance from the critical point the equilibrium shapes vary from the sphere to specific faceted shapes: rhombic dodecahedron (bcc), truncated octahedron (fcc), and hexagonal prism (hcp). Solving the equation of motion of the PFC model supplied with conserved noise, solidification starts with the nucleation of an amorphous precursor phase, into which the stable crystalline phase nucleates. The growth rate is found to be time dependent and anisotropic; this anisotropy depends on the driving force. We show that due to the diffusion-controlled growth mechanism, which is especially relevant for crystal aggregation in colloidal systems, dendritic growth structures evolve in large-scale isothermal single-component PFC simulations. An oscillatory effective pair potential resembling those for model glass formers has been evaluated from structural data of the amorphous phase obtained by instantaneous quenching. Finally, we present results for eutectic solidification in a binary PFC model.

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Section: Assessment Of Interparticle Potential For the Pfc Modelsupporting

confidence: 52%

Section: Assessment Of Interparticle Potential For the Pfc Model From...mentioning

confidence: 58%

Section: Assessment Of Interparticle Potential For the Pfc Model From...mentioning

confidence: 99%

Section: Assessment Of Interparticle Potential For the Pfc Modelmentioning

confidence: 99%

See 2 more Smart Citations

Polymorphism, crystal nucleation and growth in the phase-field crystal model in 2D and 3D

Tóth

Tegze

Pusztai

et al. 2010

J. Phys.: Condens. Matter

140

View full text Add to dashboard Cite

show abstract

“…In the case of hard spheres, this potential has been determined already by Biben et al [2], who performed MD simulations (MD), and by Dickman et al [5] (MC simulations). In [32] similar work was reported for a model of colloidal particles in two dimensions (MD). Since the large spheres are ® xed in this kind of study, the limitations of the standard MC or MD simulations arise mainly from the size of the system (for a given solvent packing fraction the required number of small spheres increases with the diameter ratio, since the box size must be increased accordingly).…”

Section: Potential Of the Mean Force With Solute± Solvent Yukaw A Attsupporting

confidence: 52%

Asymmetric mixture of hard particles with Yukawa attraction between unlike ones: a cluster algorithm simulation study

MALHERBE¹

1999

Molecular Physics

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The in¯uence of a Yukawa attraction between unlike species on the structure of an asymmetric mixture of hard particles is investigated. A recently proposed cluster algorithm for the simulation of hard particle¯uids is extended in order to treat the Yukawa tail. Starting with nonoverlapping hard core con® gurations generated by the cluster algorithm, the attractive tail is treated according to a standard Metropolis scheme. Preliminary results on the e ect of the Yukawa attraction on the pair distribution of the larger particles and the potential of mean force at in® nite dilution con® rm important changes in comparison with pure hard sphere mixtures.

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Applications of Molecular Dynamics Simulations

Mitra¹,

Chaplot²

2011

Computational Statistical Physics

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Molecular Dynamics Simulation of the Association Model Colloidal Particles in Two Dimensions

Cited by 3 publications

References 1 publication

Polymorphism, crystal nucleation and growth in the phase-field crystal model in 2D and 3D

Polymorphism, crystal nucleation and growth in the phase-field crystal model in 2D and 3D

Asymmetric mixture of hard particles with Yukawa attraction between unlike ones: a cluster algorithm simulation study

Applications of Molecular Dynamics Simulations

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