The properties of fully flexible Lennard-Jones chains in the solid phase: Wertheim theory and simulation

Sanz, Eduardo; McBride, Carl; Vega, Carlos

doi:10.1080/0026897031000112424

Cited by 17 publications

(15 citation statements)

References 43 publications

(37 reference statements)

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“…The fluid-solid equilibria of fully flexible hardsphere chains, 37 fully flexible hard disks 38 ͑two dimensions͒, and fully flexible LJ chains [39][40][41] have been predicted, yielding good agreement with simulation. A mean-field theory in the spirit of Longuet-Higgins and Widom 42,43 has also been used to model fully flexible hard-chain molecules interacting via mean-field dispersion interactions.…”

Section: ͒supporting

confidence: 49%

“…Second, the difference of the Hamiltonian does also affect the equation of state in the solid phase. It has been shown previously that even if a CP1 structure is ''imposed'' on a fully flexible chain in the solid phase, its equation of state differs from that of the rigid linear chain 41 in the same CP1 solid structure. Therefore the difference of the Hamiltonian affects the equation of state, even if the same solid structure is considered.…”

Section: Discussionmentioning

confidence: 99%

“…In this work the ordered solid CP1 structure is considered, as was done by Sanz et al 41 for LJ rigid chains. In the CP1 structure all molecules of a layer point in the same direction, and all layers point in the same direction.…”

Section: B the Solid Phasesmentioning

confidence: 99%

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Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: Comparison with flexible models

Galindo

Vega

Sanz

et al. 2004

The Journal of Chemical Physics

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The global phase behavior ͑i.e., vapor-liquid and fluid-solid equilibria͒ of rigid linear Lennard-Jones ͑LJ͒ chain molecules is studied. The phase diagrams for three-center and five-center rigid model molecules are obtained by computer simulation. The segment-segment bond lengths are Lϭ, so that models of tangent monomers are considered in this study. The vapor-liquid equilibrium conditions are obtained using the Gibbs ensemble Monte Carlo method and by performing isobaric-isothermal NPT calculations at zero pressure. The phase envelopes and critical conditions are compared with those of flexible LJ molecules of tangent segments. An increase in the critical temperature of linear rigid chains with respect to their flexible counterparts is observed. In the limit of infinitely long chains the critical temperature of linear rigid LJ chains of tangent segments seems to be higher than that of flexible LJ chains. The solid-fluid equilibrium is obtained by Gibbs-Duhem integration, and by performing NPT simulations at zero pressure. A stabilization of the solid phase, an increase in the triple-point temperature, and a widening of the transition region are observed for linear rigid chains when compared to flexible chains with the same number of segments. The triple-point temperature of linear rigid LJ chains increases dramatically with chain length. The results of this work suggest that the fluid-vapor transition could be metastable with respect to the fluid-solid transition for chains with more than six LJ monomer units.

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Section: ͒supporting

confidence: 49%

Section: Discussionmentioning

confidence: 99%

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Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: Comparison with flexible models

Galindo

Vega

Sanz

et al. 2004

The Journal of Chemical Physics

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“…The attractive portion of the potential U mn A (r ij ) is modeled as a short-range surface potential where a U ∼ 1/r 6 interaction is shifted by mn = σ mn − σ . The attractive well width for each m-n pair is always within a distance of σ mn such that all the energetics occur between nearest-neighbor contacts, which leads to attractions between constituent lock particles differentiating them from flexible chains [29,30]. We express all quantities as dimensionless quantities, namely distance r =r/D K , time…”

Section: Modelmentioning

confidence: 99%

Self-assembly and tunable mechanics of reconfigurable colloidal crystals

Kohlstedt

Glotzer

2013

Phys. Rev. E

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We investigate the self-assembly of crystals from reconfigurable colloidal building blocks. The building blocks possess the unique ability, inspired by recent experiments, to continuously alter their shape before, during, and after assembly. Using molecular simulations, we report the assembly of a reconfigurable degenerate crystal containing a fractionally filled kagome sublattice. We show that this degenerate crystal differs from, and assembles more easily than, its counterpart known for rigid dimers. We further report that the reconfigurable crystal has unique mechanical properties under shear strain compared to a crystal comprised of rigid building blocks. We find that even a small amount of reconfigurability in an assembly of otherwise rigid building blocks can greatly affect mechanical properties.

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“…In this paper we study Lennard-Jones helices and show that this simple system has sufficient features to display a similar first order transition. Lennard-Jones helices, in the following considered as continuous lines, have a cousin in the polymer model of Lennard-Jones chains [3,4]. The primary structure of Lennard-Jones Waals forces were calculated between colloidal particles of various simple geometric shapes [15,16] as well as for more complicated symmetries such as shells [17], tori [18] and helices [19].…”

Section: Introductionmentioning

confidence: 99%

A Lennard-Jones-like perspective on first order transitions in biological helices

Oskolkov

Bohr

2013

Open Physics

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Abstract:Helical structures with Lennard-Jones self-interactions are studied for optimal conformations. For this purpose, their self-energy is analyzed for extrema with respect to the geometric parameters of the helices. It is found that Lennard-Jones helices exhibit a first order phase transition from a state with large curvature of the helical backbone to one with a small curvature. I.e. from a dense helix to an extended helix. A transition from one helical structure to another is a phenomenon known to take place in self-assembling helices formed in multicomponent solutions with cholesterol.

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The properties of fully flexible Lennard-Jones chains in the solid phase: Wertheim theory and simulation

Cited by 17 publications

References 43 publications

Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: Comparison with flexible models

Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: Comparison with flexible models

Self-assembly and tunable mechanics of reconfigurable colloidal crystals

A Lennard-Jones-like perspective on first order transitions in biological helices

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