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  • AIP Publishing  (9)
  • 1
    Online Resource
    Online Resource
    A versatile simulation method for studying phase behavior and dynamics in colloidal rod and rod-polymer suspensions
    AIP Publishing ; 2019
    In:  The Journal of Chemical Physics Vol. 150, No. 24 ( 2019-06-28)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 150, No. 24 ( 2019-06-28)
    Abstract: Here, we present an implicit-solvent model for dynamic simulations of hard-rod and rod-polymer suspensions. Individual rods are represented by a rigid linear chain consisting of overlapping spheres which interact through a pseudohard-core potential based on the cut-and-shifted Mie (generalized Lennard-Jones) potential with exponents (50, 49). In the rod-polymer suspensions, the polymers are modeled as freely interpenetrable spheres with respect to each other, while there is the pseudohard-core repulsion between the polymer and rod spheres. Dynamic simulations with this model are carried out with a dissipative particle dynamics (DPD) thermostat—each sphere is put in a larger DPD sphere and thus interacts with others via additional pairwise frictional and random forces—which captures the effects of Brownian forces due to the solvent while conserving local momentum. The phase behavior of these models, obtained from continuous compression and expansion simulations, reproduces previous predictions based on theoretical calculations and Monte Carlo simulations. Our method is suited to study dynamic processes in these suspensions, including nucleation and self-assembly, and can be readily extended to colloidal particles of different shapes and chemistry.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.5096193
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2019
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 2
    Online Resource
    Online Resource
    Crystal nucleation in colloidal rod suspensions: The effect of depletant size
    AIP Publishing ; 2021
    In:  The Journal of Chemical Physics Vol. 154, No. 24 ( 2021-06-28)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 154, No. 24 ( 2021-06-28)
    Abstract: In order to better control the assembly of nanorods, knowledge of the pathways by which they form ordered structures is desirable. In this paper, we characterize crystal nucleation in suspensions of spherocylindrical rods with aspect ratio L/D = 2.3 in the presence of both small and large polymer depletants. Using a combination of Langevin dynamics and Monte Carlo simulations, together with biased sampling techniques, we show that the preferred pathway always involves the formation of monolayer assemblies irrespective of the volume fraction of the initial isotropic phase and the diameter of the depletants. This includes the previously neglected case of nucleation from the colloidal liquid phase and shows that the presence of depletion attraction can alter nucleation pathways even when the initial phase is dense.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/5.0052623
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 3
    Online Resource
    Online Resource
    A dissipative particle dynamics model for studying dynamic phenomena in colloidal rod suspensions
    AIP Publishing ; 2021
    In:  The Journal of Chemical Physics Vol. 154, No. 10 ( 2021-03-14)
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    In: The Journal of Chemical Physics, AIP Publishing, Vol. 154, No. 10 ( 2021-03-14)
    Abstract: A dissipative particle dynamics (DPD) model is developed and demonstrated for studying dynamics in colloidal rod suspensions. The solvent is modeled as conventional DPD particles, while individual rods are represented by a rigid linear chain consisting of overlapping solid spheres, which interact with solvent particles through a hard repulsive potential. The boundary condition on the rod surface is controlled using a surface friction between the solid spheres and the solvent particles. In this work, this model is employed to study the diffusion of a single colloid in the DPD solvent and compared with theoretical predictions. Both the translational and rotational diffusion coefficients obtained at a proper surface friction show good agreement with calculations based on the rod size defined by the hard repulsive potential. In addition, the system-size dependence of the diffusion coefficients shows that the Navier–Stokes hydrodynamic interactions are correctly included in this DPD model. Comparing our results with experimental measurements of the diffusion coefficients of gold nanorods, we discuss the ability of the model to correctly describe dynamics in real nanorod suspensions. Our results provide a clear reference point from which the model could be extended to enable the study of colloid dynamics in more complex situations or for other types of particles.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/5.0041285
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 4
    Online Resource
    Online Resource
    Defect-mediated relaxation in the random tiling phase of a binary mixture: Birth, death and mobility of an atomic zipper
    AIP Publishing ; 2014
    In:  The Journal of Chemical Physics Vol. 140, No. 10 ( 2014-03-14)
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    In: The Journal of Chemical Physics, AIP Publishing, Vol. 140, No. 10 ( 2014-03-14)
    Abstract: This paper describes the mechanism of defect-mediated relaxation in a dodecagonal square-triangle random tiling phase exhibited by a simulated binary mixture of soft discs in 2D. We examine the internal transitions within the elementary mobile defect (christened the “zipper”) that allow it to move, as well as the mechanisms by which the zipper is created and annihilated. The structural relaxation of the random tiling phase is quantified and we show that this relaxation is well described by a model based on the distribution of waiting times for each atom to be visited by the diffusing zipper. This system, representing one of the few instances where a well defined mobile defect is capable of structural relaxation, can provide a valuable test case for general theories of relaxation in complex and disordered materials.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.4867388
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2014
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 5
    Online Resource
    Online Resource
    Structural phases in non-additive soft-disk mixtures: Glasses, substitutional order, and random tilings
    AIP Publishing ; 2011
    In:  The Journal of Chemical Physics Vol. 135, No. 22 ( 2011-12-14)
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    In: The Journal of Chemical Physics, AIP Publishing, Vol. 135, No. 22 ( 2011-12-14)
    Abstract: Relaxation of the additivity condition on the interaction length between unlike species in a binary mixture of soft disks opens up a rich variety of structures in both crystal and amorphous states with an associated diverse range of relaxation dynamics. We report on MD simulation studies of binary soft disks with negative deviations from additivity that include evidence of accumulation of crystal-like structures in metastable liquids prior to crystallization and the occurrence of a liquid to random-tiling transition.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.3666010
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2011
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 6
    Online Resource
    Online Resource
    Evaluation of the AMOEBA force field for simulating metal halide perovskites in the solid state and in solution
    AIP Publishing ; 2020
    In:  The Journal of Chemical Physics Vol. 152, No. 2 ( 2020-01-14)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 152, No. 2 ( 2020-01-14)
    Abstract: In this work, we compare the existing nonpolarizable force fields developed to study the solid or solution phases of hybrid organic-inorganic halide perovskites with the AMOEBA polarizable force field. The aim is to test whether more computationally expensive polarizable force fields like AMOEBA offer better transferability between solution and solid phases, with the ultimate goal being the study of crystal nucleation, growth, and other interfacial phenomena involving these ionic compounds. In the context of hybrid perovskites, AMOEBA force field parameters already exist for several elements in solution, and we decided to leave them unchanged and to only parameterize the missing ones (Pb2+ and CH3NH3+ ions) in order to maximize transferability and avoid overfitting to the specific examples studied here. Overall, we find that AMOEBA yields accurate hydration free energies (within 5%) for typical ionic species while showing the correct ordering of stability for the different crystal polymorphs of CsPbI3 and CH3NH3PbI3. Although the existing parameters do not accurately reproduce all transition temperatures and lattice parameters, AMOEBA offers better transferability between solution and solid states than existing nonpolarizable force fields.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.5131790
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2020
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 7
    Online Resource
    Online Resource
    Stability of pinned surface nanobubbles against expansion: Insights from theory and simulation
    AIP Publishing ; 2020
    In:  The Journal of Chemical Physics Vol. 153, No. 2 ( 2020-07-14)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 153, No. 2 ( 2020-07-14)
    Abstract: While growth and dissolution of surface nanobubbles have been widely studied in recent years, their stability under pressure changes or a temperature increase has not received the same level of scrutiny. Here, we present theoretical predictions based on classical theory for pressure and temperature thresholds (pc and Tc) at which unstable growth occurs for the case of air nanobubbles on a solid surface in water. We show that bubbles subjected to pinning have much lower pc and higher Tc compared to both unpinned and bulk bubbles of similar size, indicating that pinned bubbles can withstand a larger tensile stress (negative pressure) and higher temperatures. The values of pc and Tc obtained from many-body dissipative particle dynamics simulations of quasi-two-dimensional (quasi-2D) surface nanobubbles are consistent with the theoretical predictions, provided that the lateral expansion during growth is taken into account. This suggests that the modified classical thermodynamic description is valid for pinned bubbles as small as several nanometers. While some discrepancies still exist between our theoretical results and previous experiments, further experimental data are needed before a comprehensive understanding of the stability of surface nanobubbles can be achieved.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/5.0013223
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2020
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 8
    Online Resource
    Online Resource
    On the study of collective dynamics in supercooled liquids through the statistics of the isoconfigurational ensemble
    AIP Publishing ; 2007
    In:  The Journal of Chemical Physics Vol. 126, No. 15 ( 2007-04-21)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 126, No. 15 ( 2007-04-21)
    Abstract: The use of the isoconfigurational ensemble to explore structure-dynamic correlations in supercooled liquids is examined. The statistical error of the dynamic propensity and its spatial distribution are determined. The authors present the spatial distribution of the particle non-Gaussian parameter as a measure of the intermittency with which particles exhibit their propensity for motion. The ensemble average of the direction of particle motion is introduced to establish the anisotropy of the dynamic propensity.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.2719192
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2007
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 9
    Online Resource
    Online Resource
    Localized soft modes and the supercooled liquid’s irreversible passage through its configuration space
    AIP Publishing ; 2009
    In:  The Journal of Chemical Physics Vol. 131, No. 19 ( 2009-11-21)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 131, No. 19 ( 2009-11-21)
    Abstract: Using computer simulations, we show that the localized low frequency normal modes of a configuration in a supercooled liquid are strongly correlated with the irreversible structural reorganization of the particles within that configuration. Establishing this correlation constitutes the identification of the aspect of a configuration that determines the heterogeneity of the subsequent motion. We demonstrate that the spatial distribution of the summation over the soft local modes can persist in spite of particle reorganization that produces significant changes in individual modes. Along with spatial localization, the persistent influence of soft modes in particle relaxation results in anisotropy in the displacements of mobile particles over the time scale referred to as β-relaxation.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.3265983
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2009
    detail.hit.zdb_id: 3113-6
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