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Search Publications by: Nathan A. Mahynski (Fed)

Displaying 26 - 29 of 29

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

Multicomponent adsorption in mesoporous flexible materials with flat-histogram Monte Carlo methods

November 7, 2016

Author(s)

Nathan Mahynski, Vincent K. Shen

We demonstrate an extensible flat-histogram Monte Carlo simulation methodology for studying the adsorption of multicomponent fluids in flexible porous solids. This methodology allows us to easily obtain the complete free energy landscape for the confined

Bottom-Up Colloidal Crystal Assembly with a Twist

April 28, 2016

Author(s)

Nathan Mahynski, Lorenzo Rovigatti, Christos Likos, Athanassios Panagiotopoulos

Globally ordered colloidal crystal lattices have broad utility in a wide range of optical and catalytic devices, for example, as photonic bandgap materials. However, the self-assembly of stereospecific structures is often confounded by polymorphism. Small