Three-dimensional immiscible lattice gas: Application to sheared phase separation

1995 ◽  
Vol 81 (1-2) ◽  
pp. 199-222 ◽  
Author(s):  
John F. Olson ◽  
Daniel H. Rothman
Keyword(s):  
Phase Separation ◽  
Lattice Gas ◽  
Three Dimensional

Phase separation in a three-dimensional, two-phase, hydrodynamic lattice gas

1995 ◽  
Vol 81 (1-2) ◽  
pp. 181-197 ◽  
Author(s):  
Cécile Appert ◽  
John F. Olson ◽  
Daniel H. Rothman ◽  
Stéphane Zaleski
Keyword(s):  
Phase Separation ◽  
Lattice Gas ◽  
Three Dimensional ◽  
Two Phase

Existence of enantiomeric phase separation in a three-dimensional lattice gas model

1994 ◽  
Vol 75 (5-6) ◽  
pp. 981-995 ◽  
Author(s):  
Dale A. Huckaby ◽  
Radu Pitiş ◽  
Masato Shinmi
Keyword(s):  
Phase Separation ◽  
Lattice Gas ◽  
Three Dimensional ◽  
Lattice Gas Model ◽  
Dimensional Lattice

Modelling the dynamics of a minimal protocell container

2005 ◽  
Vol 4 (1) ◽  
pp. 81-91 ◽  
Author(s):  
Martin Nilsson Jacobi ◽  
Steen Rasmussen ◽  
Kolbjørn Tunstrøm
Keyword(s):  
Self Assembly ◽  
Large Scale ◽  
Lattice Gas ◽  
Three Dimensional ◽  
Initial Distribution ◽  
Energy Potential ◽  
Time Dynamics ◽  
Amphiphilic Molecules ◽  
Head Groups ◽  
Simplifying Assumptions

This paper is a discussion on how reaction kinetics and three-dimensional (3D) lattice simulations can be used to elucidate the dynamical properties of micelles as a possible minimal protocell container. We start with a general discussion on the role of molecular self-assembly in prebiotic and contemporary biological systems. A simple reaction kinetic model of a micellation process of amphiphilic molecules in water is then presented and solved analytically. Amphiphilic molecules are polymers with hydrophobic (water-fearing), e.g. hydrocarbon tail groups, and hydrophilic (water-loving) head groups, e.g. fatty acids. By making a few simplifying assumptions an analytical expression for the size distribution of the resulting micelles can be derived. The main part of the paper presents and discusses a lattice gas technique for a more detailed 3D simulation of molecular self-assembly of amphiphilic polymers in aqueous environments. Water molecules, hydrocarbon tail groups and hydrophilic head groups are explicitly represented on a three-dimensional discrete lattice. Molecules move on the lattice proportional to their continuous momentum. Collision rules preserve momentum and kinetic energy. Potential energy from molecular interactions are also included explicitly. The non-trivial thermodynamics of large-scale and long-time dynamics are studied. In this paper we specifically demonstrate how, from a random initial distribution, micelles are formed and grow until they destabilize and can divide. Eventually a steady state of growing and dividing micelles is formed. Towards the end of the paper we discuss the relevance of the presented results to the design of a minimal artificial protocell.

Preparation of Three-Dimensional Scaffolds from Degradable Poly(ether)esterurethane by Thermally-Induced Phase Separation

2011 ◽  
Vol 309-310 (1) ◽  
pp. 76-83 ◽  
Author(s):  
Karola Luetzow ◽  
Thomas Weigel ◽  
Michael Schossig ◽  
Karl Kratz ◽  
Andreas Lendlein
Keyword(s):  
Phase Separation ◽  
Three Dimensional ◽  
Thermally Induced Phase Separation ◽  
Thermally Induced

scholarly journals Observing the three-dimensional terephthalic acid supramolecular growth mechanism on a stearic acid buffer layer by molecular simulation methods

RSC Advances ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 1319-1330
Author(s):  
Chia-Hao Su ◽  
Hui-Lung Chen ◽  
Shih-Jye Sun ◽  
Shin-Pon Ju ◽  
Tsu-Hsun Hou ◽  
...  
Keyword(s):  
Phase Separation ◽  
Stearic Acid ◽  
Buffer Layer ◽  
Molecular Simulation ◽  
Growth Mechanism ◽  
Terephthalic Acid ◽  
Three Dimensional ◽  
Layer By Layer ◽  
Simulation Methods ◽  
Growth Mechanisms

The terephthalic acid (TPA) supramolecular growth mechanisms on the stearic acid (STA) buffer layer, such as the phase separation and layer-by-layer (LBL) mechanisms, were considered by molecular simulations.

HOLOGRAPHIC INVERSION OF DIFFUSE ELECTRON DIFFRACTION INTENSITIES FOR THE Ni(001)/K STRUCTURE

1994 ◽  
Vol 01 (02n03) ◽  
pp. 319-334 ◽  
Author(s):  
K. HEINZ ◽  
H. WEDLER
Keyword(s):  
Electron Diffraction ◽  
Lattice Gas ◽  
Three Dimensional ◽  
Incident Beam ◽  
Real Space ◽  
Reference Wave ◽  
Angle Of Incidence ◽  
Intensity Pattern ◽  
Diffuse Intensity ◽  
Adsorption Structure

At low temperatures many adsorbates arrange in lattice gas disorder on crystalline substrates. In a low energy electron diffraction (LEED) experiment this leads to diffuse intensities super-imposed on the sharp spots caused by the substrate. For the disordered adsorption system Ni(001)/K, we present two-dimensional intensity distributions as function of the electron energy and angle of incidence. They can be measured very fast (20 s per frame) and reliably using an automatic video based data acquisition technique. We show that diffuse intensity spectra DI(E) taken as function of energy for fixed surface parallel electron momentum transfer carry the information about the local adsorption structure. This is equivalent to conventional I(E) spectra taken for sharp spots. In the light of recent proposals it is shown that the diffuse single energy intensity pattern is not a hologram of the local structure because e.g. the reference wave is ill defined. However, the diffraction processes disturbing the pure reference wave cancel when the intensities of different energies are suitably averaged. It is demonstrated that the holographic reconstruction of real space information from such scanned energy data leads to reliable and well resolved atomic images. Full widths at half-maximum of such atomic images are not greater than 1 Å. Substrate atoms behind the reference atom in direction of the incident beam are imaged best. So, image reconstructions for different beam directions produce a full and high quality three-dimensional image of the local adsorption structure.

Two- and three-dimensional simulations of the phase separation of elastically coherent binary alloys subject to external stresses

2000 ◽  
Vol 62 (5) ◽  
pp. 3160-3168 ◽  
Author(s):  
Daniel Orlikowski ◽  
Celeste Sagui ◽  
Andrés M. Somoza ◽  
Christopher Roland
Keyword(s):  
Phase Separation ◽  
Binary Alloys ◽  
Three Dimensional ◽  
External Stresses ◽  
Three Dimensional Simulations
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