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Boris A. Klumov

Publications and source records attributed to Boris A. Klumov.

3 recordsLinked to original sources

Chromatic patchy particles: effects of specific interactions on liquid structure

We study the structural and thermodynamic properties of patchy particle liquids, with a special focus on the role of "color", i.e. specific interactions between individual patches. A possible experimental realization of such "chromatic" interactions is by decorating the particle patches with single-stranded DNA linkers. The complementarity of the linkers can promote selective bond formation between predetermined pairs of patches. By using MD simulations, we compare the local connectivity, the bond orientation order, and other structural properties of the aggregates formed by the "colored" and "colorless" systems. The analysis is done for spherical particles with two different patch arrangements (tetrahedral and cubic). It is found that the aggregated (liquid) phase of the "colorless" patchy particles is better connected, denser and typically has stronger local order than the corresponding "colored" one. This, in turn, makes the colored liquid less stable thermodynamically. Specifically, we predict that in a typical case the chromatic interactions should increase the relative stability of the crystalline phase with respect to the disordered liquid, thus expanding its region in the phase diagram.

cond-mat.soft↗

Structural properties of dense hard spheres near random close packing

We numerically study structural properties of mechanically stable packings of hard spheres (HS), in a wide range of packing fractions $0.53 \le ϕ\le 0.72$. Detailed structural information is obtained from the analysis of orientational order parameters, which clearly reveals a disorder-order phase transition at the random close packing (RCP) density, $ϕ_{\rm c} \simeq 0.64$. Above $ϕ_{\rm c}$ the crystalline nuclei form 3D-like clusters, which upon further desification, transform into alternating planar-like layers. We also find that particles with icosahedral symmetry survive only in a narrow density range in the vicinity of the RCP transition.

cond-mat.soft↗

Precursors of order in aggregates of patchy particles

We study computationally the local structure of aggregated systems of patchy particles. By calculating the probability distribution functions of various rotational invariants we can identify the precursors of orientation order in amorphous phase. Surprisingly, the strongest signature of local order is observed for 4-patch particles with tetrahedral symmetry, not for 6-patch particles with the cubic one. This trend is exactly opposite to their known ability to crystallize. We relate this anomaly to the observation that a generic aggregate of patchy systems has coordination number close to 4. Our results also suggest a significant correlation between rotational order in the studied liquids with the corresponding crystalline phases, making this approach potentially useful for a broader range of patchy systems.

cond-mat.soft↗