Impact of surface interactions on the phase behavior of Y-shaped molecules

Ruth, Donovan; Toral, Raúl; Holz, Danielle; Rickman, J. M.; Gunton, J. D.

doi:10.1016/j.tsf.2015.11.046

Cited by 9 publications

(15 citation statements)

References 36 publications

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“…In this paper, we determine the different phases and nature of the phase transitions when only excluded volume interactions are present, corresponding to the infi-arXiv:1712.02301v1 [cond-mat.stat-mech] 6 Dec 2017 nite temperature limit of the model studied in Refs. [25,26]. We show that the sublattice phase at high densities which breaks particle symmetry is unstable to a sliding instability in the presence of vacancies.…”

Section: Introductionmentioning

confidence: 83%

“…The high density phase that we observe in this paper has columnar order with both types of particles equally present, which is in contradiction to the results obtained from Monte Carlo simulations of Y -shaped particles with attractive interactions in Refs. [25,26], wherein it was shown that the high density phase has sublattice order in which only one kind of particle is present. For only ex-cluded volume interactions, we argued in Sec.…”

Section: Discussionmentioning

confidence: 99%

“…In addition, it was argued in Ref. [25,26] that there is no phase transition above a critical temperature. However, the results in this paper correspond to the limit of infinite temperature, wherein we established the presence of two transition.…”

Section: Discussionmentioning

confidence: 99%

“…A well known example is Immunoglobulin-G (IgG), an antibody present in human * mdipanjan@imsc.res.in † trisha.nath@theorie.physik.uni-goettingen.de ‡ rrajesh@imsc.res.in blood, consisting of four peptide chains, two identical heavy chains and two identical light chains [40]. IgG has many therapeutic usages and study of different phases of Y -shaped particles [25,26,41] is important to understand the effect of density on the viscosity of the liquid. Another example of a Y -shaped particle that is relevant for applications is trinaphthylene.…”

Section: Introductionmentioning

confidence: 99%

“…Motivated by these applications, there have been a few numerical studies [25,26] of systems of Y -shaped particles on a triangular lattice. Each particle constitutes of a central site and three of its nearest neighbours chosen alternately.…”

Section: Introductionmentioning

confidence: 99%

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Phase transitions in a system of hard Y-shaped particles on the triangular lattice

2018

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We study the different phases and the phase transitions in a system of Y-shaped particles, examples of which include immunoglobulin-G and trinaphthylene molecules, on a triangular lattice interacting exclusively through excluded volume interactions. Each particle consists of a central site and three of its six nearest neighbors chosen alternately, such that there are two types of particles which are mirror images of each other. We study the equilibrium properties of the system using grand canonical Monte Carlo simulations that implement an algorithm with cluster moves that is able to equilibrate the system at densities close to full packing. We show that, with increasing density, the system undergoes two entropy-driven phase transitions with two broken-symmetry phases. At low densities, the system is in a disordered phase. As intermediate phases, there is a solidlike sublattice phase in which one type of particle is preferred over the other and the particles preferentially occupy one of four sublattices, thus breaking both particle symmetry as well as translational invariance. At even higher densities, the phase is a columnar phase, where the particle symmetry is restored, and the particles preferentially occupy even or odd rows along one of the three directions. This phase has translational order in only one direction, and breaks rotational invariance. From finite-size scaling, we demonstrate that both the transitions are first order in nature. We also show that the simpler system with only one type of particle undergoes a single discontinuous phase transition from a disordered phase to a solidlike sublattice phase with an increasing density of particles.

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Section: Introductionmentioning

confidence: 83%

Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Phase transitions in a system of hard Y-shaped particles on the triangular lattice

2018

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Hard core lattice gas with third next-nearest neighbor exclusion on triangular lattice: One or two phase transitions?

Jaleel

Mandal

Rajesh

2021

The Journal of Chemical Physics

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We obtain the phase diagram of the hard core lattice gas with third nearest neighbor exclusion on the triangular lattice using Monte Carlo simulations that are based on a rejection-free flat histogram algorithm. In a recent paper [J. Chem. Phys. 151, 104702 (2019)], it was claimed that the lattice gas with third nearest neighbor exclusion undergoes two phase transitions with increasing density, with the phase at intermediate densities exhibiting hexatic order with continuously varying exponents. Though a hexatic phase is expected when the exclusion range is large, it has not been seen earlier in hard core lattice gases with short range exclusion. In this paper, by numerically determining the entropies for all densities, we show that there is only a single phase transition in the system between a low-density fluid phase and a high-density ordered sublattice phase, and that a hexatic phase is absent. The transition is shown to be first order in nature and the critical parameters are determined accurately.

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Alternative characterization of the nematic transition in deposition of rods on two-dimensional lattices

et al. 2020

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We revisit the problem of excluded volume deposition of rigid rods of length k unit cells over square lattices. Two new features are introduced: (a) two new short-distance complementary order parameters, called and , are defined, calculated, and discussed to deal with the phases present as coverage increases; (b) the interpretation is now done beginning at the high-coverage ordered phase which allows us to interpret the low-coverage nematic phase as an ergodicity breakdown present only when k 7. In addition the data analysis invokes both mutability (dynamical information theory method) and Shannon entropy (static distribution analysis) to further characterize the phases of the system. Moreover, mutability and Shannon entropy are compared, and we report the advantages and disadvantages they present for their use in this problem.

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Impact of surface interactions on the phase behavior of Y-shaped molecules

Cited by 9 publications

References 36 publications

Phase transitions in a system of hard Y-shaped particles on the triangular lattice

Phase transitions in a system of hard Y-shaped particles on the triangular lattice

Hard core lattice gas with third next-nearest neighbor exclusion on triangular lattice: One or two phase transitions?

Alternative characterization of the nematic transition in deposition of rods on two-dimensional lattices

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