Chain structure of liquid selenium investigated by a tight-binding Monte Carlo simulation

1994 ◽  
Vol 49 (10) ◽  
pp. 6581-6586 ◽  
Author(s):  
C. Bichara ◽  
A. Pellegatti ◽  
J.-P. Gaspard
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Tight Binding ◽  
Chain Structure ◽  
Structure Of Liquid

Monte Carlo simulation of miscibility of polymer blends with repulsive interactions: effect of chain structure

2003 ◽  
Vol 39 (3) ◽  
pp. 551-560 ◽  
Author(s):  
Tongfei Shi ◽  
Gangyao Wen ◽  
Wei Jiang ◽  
Lijia An ◽  
Binyao Li
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Polymer Blends ◽  
Chain Structure ◽  
Repulsive Interactions

scholarly journals On the Difference between Self-Assembling Process of Monomeric and Dimeric Surfactants with the Same Head to Tail Ratio: A Lattice Monte Carlo Simulation

2013 ◽  
Vol 2013 ◽  
pp. 1-7 ◽  
Author(s):  
Reza Behjatmanesh-Ardakani ◽  
Maryam Farsad
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Gemini Surfactants ◽  
Chain Structure ◽  
Single Chain ◽  
Lattice Monte Carlo ◽  
Self Assembling ◽  
Spacer Group ◽  
The Difference ◽  
Dimeric Surfactants

Experimental data show that gemini surfactants have critical micelle concentrations that are almost tenfold lower than the CMCs of single chain ones. It is believed that the spacer groups play an important role in this subject. Short hydrophilic or long hydrophobic spacers can reduce CMC dramatically. In this paper, self-assembling processes of double-chain and one-chain surfactants with the same head to tail ratio are compared. Dimeric chain structure is exactly double of single chain. In other words, hydrophilic-lyophilic balances of two chain models are the same. Two single chains are connected head-to-head to form a dimeric chain, without introducing extra head or tail beads as a spacer group. Premicellar, micellar, and shape/phase transition ranges of both models are investigated. To do this, lattice Monte Carlo simulation in canonical ensemble has been used. Results show that without introducing extra beads as spacer group, the CMC of (H3T3)2as a dimeric surfactant is much lower than the CMC of its similar single chain, H3T3. For dimeric case of study, it is shown that bolaform aggregates are formed.

An AB Initio Calculation of the Pd-V FCC Superstructure Phase Diagram with Fourth Nearest Neighbor Cluster Interactions

1992 ◽  
Vol 291 ◽  
Author(s):  
Patrick D. Tepesch ◽  
G. Ceder ◽  
C. Wolverton ◽  
D. De Fontaine
Keyword(s):  
Phase Diagram ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio Calculation ◽  
Nearest Neighbor ◽  
Tight Binding ◽  
Monte Carlo Simulation Technique ◽  
Experimental Diagram ◽  
Neighbor Cluster ◽  
Independent Pair

ABSTRACTThe Monte Carlo technique was used to calculate the phase diagram of the fee superstructures in the Pd-V system using up to fourth nearest neighbor, concentration independent, pair and multiplet interactions. The interactions were computed by the method of Direct Configurational Averaging using a Linearized Muffin-Tin Orbital Hamiltonian cast into the tight binding form. The phase diagram was computed with a fast Monte Carlo simulation technique using environment sampling. The two fee ground states in experimental diagram are predicted to be stable. The computed transition temperatures are higher than those found experimentally.

A Tight Binding Monte Carlo Simulation Approach to the Cohesive Energy of Amorphous Metallic Alloys

1988 ◽  
Vol 141 ◽  
Author(s):  
Frederic Lançon ◽  
Luc Billard ◽  
Alain Pasturel
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Electronic Structure ◽  
Atomic Structure ◽  
Cohesive Energy ◽  
Tight Binding ◽  
Metallic Alloys ◽  
Simulation Approach ◽  
Cluster Approximation ◽  
Amorphous Metallic Alloys

AbstractWe present microscopic calculations of the cohesive energy of amorphous metallic alloys. Our method is based on a tight-binding and Monte Carlo simulation approaches to calculate the equilibrium atomic structure. The same model tight-binding Hamiltonian is then used to calculate electronic structure and energy using a Bethe-Cluster approximation.

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