Inelastic neutron scattering and molecular dynamics determination of the interaction potential in liquid CD4

被引:12
作者
Guarini, E.
Sampoli, M.
Venturi, G.
Bafile, U.
Barocchi, F.
机构
[1] Univ Florence, Dipartimento Fis, I-50019 Florence, Italy
[2] Univ Florence, Dipartimento Energet, I-50139 Florence, Italy
[3] Univ Florence, Dipartimento Fis, CNR, INFM, I-50019 Florence, Italy
[4] Ist Syst Complesi, Consiglio Nazl Ric, I-50019 Florence, Italy
关键词
D O I
10.1103/PhysRevLett.99.167801
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Anisotropic interactions of liquid CD4 are studied in detail by comparison of inelastic neutron Brillouin scattering data with molecular dynamics simulations using up to four different models of the methane site-site potential. We demonstrate that the experimental dynamic structure factor S(Q,omega) acts as a highly discriminating quantity for possible interaction schemes. In particular, the Q evolution of the spectra enables a selective probing of the short- and medium-range features of the anisotropic potentials. We show that the preferential configuration of methane dimers at liquid densities can thus be discerned by analyzing the orientation-dependent model potential curves, in light of the experimental and simulation results.
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页数:4
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