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Multiscale coarse graining of liquid-state systems
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10.1063/1.2038787
/content/aip/journal/jcp/123/13/10.1063/1.2038787
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/13/10.1063/1.2038787

Figures

Image of FIG. 1.
FIG. 1.

Effective pairwise force (solid line) and potential (dashed line) between molecular centers of mass in liquid water at ambient conditions as functions of interatomic separation calculated by the force-matching method.

Image of FIG. 2.
FIG. 2.

Site-site RDF from MD simulation using the model (thick solid line) compared to an oxygen-oxygen RDF from a CPMD simulation of molecules (thin solid line) and to neutron-diffraction scattering data by Soper (Ref. 38) (dashed line). The inset shows an enlarged region of the first peak tip.

Image of FIG. 3.
FIG. 3.

Effective pairwise forces from the water model as functions of interatomic separation (solid lines). Index labels a bonded part of the interaction. Atom-atom force from the Simple point charge/extended (SPC/E) model (dashed lines) shown for comparison.

Image of FIG. 4.
FIG. 4.

Intermolecular site-site RDFs from MD simulation using the water model (thick lines) compared to the reference CPMD simulation (thin lines).

Image of FIG. 5.
FIG. 5.

Effective pairwise force (solid line) and potential (dashed line) between molecular centers of mass in liquid methanol calculated by the force-matching method. Original spline representation was used.

Image of FIG. 6.
FIG. 6.

Site-site RDF from MD simulation at using the one-site methanol model compared to the RDF of center of mass from the reference fully atomistic simulation.

Image of FIG. 7.
FIG. 7.

Effective pairwise forces between interaction OH–OH (solid line), (dashed line), and (dot-dashed line) sites of the two-site methanol model as calculated by the force-matching method.

Image of FIG. 8.
FIG. 8.

Intermolecular site-site RDFs from MD simulation at using the two-site methanol model (solid line) compared to similar RDFs from the reference fully atomistic simulation (dashed line).

Image of FIG. 9.
FIG. 9.

Power spectra of methanol for CG sites from fully atomistic MD simulation (thin line) and CG MD simulation (thick line).

Tables

Generic image for table
Table I.

Coefficients of the least-squares fit of the CG force field using the expansion in Eq. (15) with were used. The cutoff of 0.59 nm must be applied to this expansion.

Generic image for table
Table II.

Properties of different FM water models. Shown are density, average configuration energy, isochoric heat capacity, thermal expansion coefficient, isothermal compressibility, and self-diffusion coefficient.

Generic image for table
Table III.

Coefficients of the least-squares fit of the forces of the model using the expansion in Eq. (15) with were used. At small separations , the was extrapolated as . The following core radii were used: , and The cutoff of 0.78 nm must be applied to this expansion.

Generic image for table
Table IV.

Coefficients of the least-squares fit of the one-site methanol force field using the expansion in Eq. (15) with were used. At small separations , the should be extrapolated as . The and the cutoff of 0.788 nm must be applied to this expansion.

Generic image for table
Table V.

Coefficients of the least-squares fit of the forces of the two-site model of methanol using the expansion in Eq. (15) with were used. At small separations , the should be extrapolated as . The following core radii were used: , and The cutoff of 0.788 nm must be applied to this expansion.

Generic image for table
Table VI.

Properties of one- and two-site methanol models. Shown are density, , average configuration energy, isochoric heat capacity, thermal-expansion coefficient, isothermal compressibility, and self-diffusion coefficient.

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/content/aip/journal/jcp/123/13/10.1063/1.2038787
2005-10-03
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Multiscale coarse graining of liquid-state systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/13/10.1063/1.2038787
10.1063/1.2038787
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