2,281 research outputs found
mahynski/pychemauth: v0.0.0-beta3
No full textFull Changelog: https://github.com/mahynski/pychemauth/compare/v0.0.0-beta2...v0.0.0-beta3
Minor updates including bug fix for sequential focused trimming logs
mahynski/pychemauth: v0.0.0-beta3
No full textFull Changelog: https://github.com/mahynski/pychemauth/compare/v0.0.0-beta2...v0.0.0-beta3
Minor updates including bug fix for sequential focused trimming logs
mahynski/COLCRYAnalysis: Beta candidate
No full text<p>This is a pre-release version of the code, which has not yet been fully tested for "correctness" but has been relatively well debugged in other aspects. It is operational, but its accuracy cannot be guaranteed. It is made available purely "as is."</p>
mahynski/FHMCAnalysis: v1.1.0
No full text<ul>
<li>Documentation and examples have been added.</li>
<li>Fixed some small bugs.</li>
<li>Added options to significantly accelerate working with histograms.</li>
</ul>
mahynski/FHMCSimulation: v1.0.2
No full text<p>Performs WL-TMMC simulations on simple 3D fluids in confinement, and directly produces the extensive moments matrix necessary to perform macrostate "extrapolation" with FHMCAnalysis.</p>
mahynski/FHMCSimulation: Initial working release
No full textPerform Wang-Landau - Transition Matrix Monte Carlo simulations on 3D multicomponent fluid mixtures. This extensible code permits the addition of arbitrary pair potentials, multiple (composite) barriers for each species, and can handle rigid molecules
mahynski/BOPAnalysis: Initial working release
No full text<p>Provided "as-is" without any warranty.</p>
mahynski/DEVProject v1.0.0
No full textSimple project manager script to setup standardized file tree for new revision-controlled projects
Bottom-Up Colloidal Crystal Assembly with a Twist
Full text linkGlobally
ordered colloidal crystal lattices have broad utility
in a wide range of optical and catalytic devices, for example, as
photonic band gap materials. However, the self-assembly of stereospecific
structures is often confounded by polymorphism. Small free-energy
differences often characterize ensembles of different structures,
making it difficult to produce a single morphology at will. Current
techniques to handle this problem adopt one of two approaches: that
of the “top-down” or “bottom-up” methodology,
whereby structures are engineered starting from the largest or smallest
relevant length scales, respectively. However, recently, a third approach
for directing high fidelity assembly of colloidal crystals has been
suggested which relies on the introduction of polymer cosolutes into
the crystal phase [Mahynski, N.; Panagiotopoulos, A. Z.; Meng, D.;
Kumar, S. K. Nat. Commun. 2014, 5, 4472]. By tuning the polymer’s morphology to interact
uniquely with the void symmetry of a single desired crystal, the entropy
loss associated with polymer confinement has been shown to strongly
bias the formation of that phase. However, previously, this approach
has only been demonstrated in the limiting case of close-packed crystals.
Here, we show how this approach may be generalized and extended to
complex open crystals, illustrating the utility of this “structure-directing
agent” paradigm in engineering the nanoscale structure of ordered
colloidal materials. The high degree of transferability of this paradigm’s
basic principles between relatively simple crystals and more complex
ones suggests that this represents a valuable addition to presently
known self-assembly techniques
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