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Journal of Physical Chemistry B

Volumn 111, Issue 36, 2007, Pages 10745-10758

Formation of ferroelectric domains observed in simulation of droplets of dipolar particles

(1) Karlström, Gunnar a

a LUND UNIVERSITY (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; DROPS; MOLECULAR INTERACTIONS; SOLVENTS; THERMAL ENERGY;

DIPOLAR LIQUIDS; DIPOLAR PARTICLES; DIPOLE-DIPOLE INTERACTION;

FERROELECTRIC MATERIALS;

EID: 34848892419 PISSN: 15206106 EISSN: None Source Type: Journal
DOI: 10.1021/jp072178e Document Type: Article

Times cited : (4)

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- The autocorrelation function for the total dipole moment of the droplet is defined through Φ(t, 〈M(0)·M(t) 〉/〈M2〉, where M(0) is the total dipole moment of the at the time 0 (Monte Carlo step 0) and M(t) is the total dipole moment after t Monte Carlo steps. M is the length ofthe dipole moment vector. Φ(t) is the autocorrelation function for the individual dipoles and is defined as the average value of the of Φ i/(t, 〈μi(0) ·μi(t)〉/〈μ2〉, where μi in a similar way is the dipole moment of dipole number i. The displacement of a particle from its position at time 0 can be calculated using Fick's law, R2, 6Dt, where D is the diffusion constant and t is the time. This means that if the average value of the displacement of the molecules is calculated as
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- There is a small difference between the average curve in Figure 5b and the curve describing the same system in Figure 4e. The origin of the difference is due to that the curve in Figure 4e is averaged over all equilibrated conformations, whereas the data presented in Figure 5, parts a and b, are sampled over a smaller subset.
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