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Search Publications by: Nathan A. Mahynski (Fed)

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Displaying 26 - 50 of 55

Programmable assembly of three-dimensional binary superlattices from multi-flavored DNA- functionalized particles

July 10, 2018
Author(s)
Evan Pretti, Hasan Zerze, Minseok Song, Yajun Ding, Nathan Mahynski, Harold Hatch, Vincent K. Shen, Jeetain Mittal
Programmable self-assembly of nano- or micron-sized colloidal particles can be achieved by grafting single- stranded DNA sequences onto the surfaces of colloids. However, this assembly is traditionally premised on the pairwise interaction between a single

Predicting structural properties of fluids by thermodynamic extrapolation

May 16, 2018
Author(s)
Nathan Mahynski, Sally Jiao, Harold W. Hatch, Marco A. Blanco Medina, Vincent K. Shen
We describe a methodology for extrapolating the structural properties of multicomponent fluids from one thermodynamic state to another. These properties generally include features of a system that may be computed from an individual configuration such as

Molecular Simulation of Capillary Phase Transitions in Flexible Porous Materials

March 27, 2018
Author(s)
Vincent K. Shen, Daniel W. Siderius, Nathan Mahynski
We used at-histogram sampling Monte Carlo to study capillary phase transitions in deformable adsorbent materials. Specifically, we considered a pure adsorbate fluid below its bulk critical temperature within a slit pore of variable pore width. The

FEASST: Free Energy and Advanced Sampling Simulation Toolkit

March 1, 2018
Author(s)
Harold W. Hatch, Nathan Mahynski, Vincent K. Shen
The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with Metropolis, Wang-Landau and Transition-Matrix Monte Carlo methods. FEASST is implemented in C

Multivariable Extrapolation of Grand Canonical Free Energy Landscapes

December 21, 2017
Author(s)
Nathan Mahynski, Jeffrey R. Errington, Vincent K. Shen
We derive an approach for extrapolating the free energy landscape of multicomponent systems in the grand canonical ensemble, obtained from flat- histogram Monte Carlo simulations, from one set of temperature and chemical potentials to another. This is

Temperature extrapolation of multicomponent grand canonical free energy landscapes

August 7, 2017
Author(s)
Nathan Mahynski, Jeffrey R. Errington, Vincent K. Shen
We derive a method for extrapolating the grand canonical free energy landscape of a multicomponent fluid system from one temperature to another. Previously, we introduced this statistical mechanical framework for the case where kinetic energy contributions

Assembly of Multi-flavored Two-Dimensional Colloidal Crystals

July 12, 2017
Author(s)
Nathan Mahynski, Hasan Zerze, Harold W. Hatch, Vincent K. Shen, Jeetain Mittal
We systematically investigate the assembly of binary multi-flavored colloidal mixtures in two dimensions. In these mixtures all pairwise interactions between species may be tuned independently. This introduces an additional degree of freedom over more

Void-based Assembly of Colloidal Crystals

June 1, 2017
Author(s)
Nathan Mahynski, Lorenzo Rovigatti, Christos Likos, Athanassios Panagiotopoulos
We have used computer simulations to reveal how colloidal crystals may be assembled by engineering the shape and charge of polymeric additives, which act as structure-directing agents (SDAs). Using these agents, only a single desired polymorph may be

Predicting low-temperature free energy landscapes with flat-histogram Monte Carlo methods

February 21, 2017
Author(s)
Nathan Mahynski, Marco A. Blanco Medina, Jeffrey R. Errington, Vincent K. Shen
We present a method of predicting the free energy landscape of fluids at low temperatures from flat-histogram grand canonical Monte Carlo simulations performed at higher ones. We illustrate our approach for both pure and multicomponent systems using two

Tuning flexibility to control selectivity in soft porous crystals

January 31, 2017
Author(s)
Nathan Mahynski, Vincent K. Shen
We use flat-histogram Monte Carlo simulations to study how changing the flexibility of soft porous crystals (SPCs) affects their selective adsorption of a binary, size-asymmetric supercritical fluid. Specifically, we consider mesoporous SPCs which have