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Determination of phase diagrams via computer simulation: methodology and applicationsto water, electrolytes and proteins
In this review we focus on the determination of phase diagrams by computer simulation, with
particular attention to the fluid–solid and solid–solid equilibria. The methodology to compute …
particular attention to the fluid–solid and solid–solid equilibria. The methodology to compute …
Tracing the phase boundaries of hard spherocylinders
We have mapped out the complete phase diagram of hard spherocylinders as a function of
the shape anisotropy L/D. Special computational techniques were required to locate phase …
the shape anisotropy L/D. Special computational techniques were required to locate phase …
The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface
In this work we present an implementation for the calculation of the melting point of ice I h
from direct coexistence of the solid-liquid interface. We use molecular dynamics simulations …
from direct coexistence of the solid-liquid interface. We use molecular dynamics simulations …
Directions for targeted self-assembly of anisotropic colloids from statistical thermodynamics
This article reviews recent results from statistical thermodynamics that may be used to
advance experimental efforts to self-assemble particular target structures from anisotropic …
advance experimental efforts to self-assemble particular target structures from anisotropic …
Phase diagram of water from computer simulation
The phase diagram of water as obtained from computer simulations is presented for the first
time for two of the most popular models of water, TIP4P and SPC/E. This Letter shows that …
time for two of the most popular models of water, TIP4P and SPC/E. This Letter shows that …
Assembly of optical-scale dumbbells into dense photonic crystals
We describe the self-assembly of nonspherical particles into crystals with novel structure
and optical properties combining a partial photonic band gap with birefringence that can be …
and optical properties combining a partial photonic band gap with birefringence that can be …
Revisiting the Frenkel-Ladd method to compute the free energy of solids: The Einstein molecule approach
In this paper a new method to evaluate the free energy of solids is proposed. The method
can be regarded as a variant of the method proposed by Frenkel and Ladd [J. Chem. Phys …
can be regarded as a variant of the method proposed by Frenkel and Ladd [J. Chem. Phys …
Phase diagram of hard tetrahedra
Advancements in the synthesis of faceted nanoparticles and colloids have spurred interest
in the phase behavior of polyhedral shapes. Regular tetrahedra have attracted particular …
in the phase behavior of polyhedral shapes. Regular tetrahedra have attracted particular …
Vapor-liquid interfacial properties of fully flexible Lennard-Jones chains
We consider the computation of the interfacial properties of molecular chains from direct
simulation of the vapor-liquid interface. The molecules are modeled as fully flexible chains …
simulation of the vapor-liquid interface. The molecules are modeled as fully flexible chains …
[HTML][HTML] Increase in Auxeticity Due to the Presence of a Disordered Crystalline Phase of Hard Dumbbells Within the Nanolayer–Nanochannel Inclusion Introduced to …
To obtain materials or metamaterials with desired elastic properties that are tailor-made for a
particular application, it is necessary to design a new material or composite (which may be …
particular application, it is necessary to design a new material or composite (which may be …