Path integral Monte Carlo （PIMC） simulations are a powerful computational method to study interacting quantum systems at finite temperatures. In this work, PIMC has been applied to study the finite size effect of th...Path integral Monte Carlo （PIMC） simulations are a powerful computational method to study interacting quantum systems at finite temperatures. In this work, PIMC has been applied to study the finite size effect of the simulated systems of ^4He. We determine the energy as a function of temperature at saturated-vapor-pressure （SVP） conditions in the temperature range of T ∈ [1.0 K,4.0 K], and the equation of state （EOS） in the grmmd state For systems consisted of 32, 64 and 128 ^4He atoms, respectively, We find that the energy at SVP is influenced significantly by the size of the simulated system in the temperature range of T ∈ [2.1 K, 3.0 K] and the larger the system is, the better results are obtained in comparison with the experimental values; while the EOS appeared to be unrelated to it.展开更多
The path integral Monte Carlo(PIMC) method is employed to study the thermal properties of C70 with one, two,and three H2 molecules confined in the cage, respectively. The interaction energies and vibrationally average...The path integral Monte Carlo(PIMC) method is employed to study the thermal properties of C70 with one, two,and three H2 molecules confined in the cage, respectively. The interaction energies and vibrationally averaged spatial distributions under different temperatures are calculated to evaluate the stabilities of(H2)n@C70(n = 1, 2, 3). The results show that(H2)2@C70is more stable than H2@C70. The interaction energy slowly changes in a large temperature range,so temperature has little effect on the stability of the system. For H2@C70and(H2)2@C70, the interaction energies keep negative; however, when three H2 molecules are in the cage, the interaction energy rapidly increases to a positive value.This implies that at most two H2 molecules can be trapped by C70. With an increase of temperature, the peak of the spatial distribution gradually shifts away from the center of the cage, but the maximum distance from the center of H2 molecule to the cage center is much smaller than the average radius of C70.展开更多
基金National Natural Science Foundation of China and the China Academy of Engineering Physics under Grant No.10676025(NSAF)the Scientific Research Foundation for the Returned Overseas Chinese Scholars,the Ministry of Education
文摘Path integral Monte Carlo （PIMC） simulations are a powerful computational method to study interacting quantum systems at finite temperatures. In this work, PIMC has been applied to study the finite size effect of the simulated systems of ^4He. We determine the energy as a function of temperature at saturated-vapor-pressure （SVP） conditions in the temperature range of T ∈ [1.0 K,4.0 K], and the equation of state （EOS） in the grmmd state For systems consisted of 32, 64 and 128 ^4He atoms, respectively, We find that the energy at SVP is influenced significantly by the size of the simulated system in the temperature range of T ∈ [2.1 K, 3.0 K] and the larger the system is, the better results are obtained in comparison with the experimental values; while the EOS appeared to be unrelated to it.
基金supported by the National Natural Science Foundation of China(Grant Nos.11474207 and 11374217)
文摘The path integral Monte Carlo(PIMC) method is employed to study the thermal properties of C70 with one, two,and three H2 molecules confined in the cage, respectively. The interaction energies and vibrationally averaged spatial distributions under different temperatures are calculated to evaluate the stabilities of(H2)n@C70(n = 1, 2, 3). The results show that(H2)2@C70is more stable than H2@C70. The interaction energy slowly changes in a large temperature range,so temperature has little effect on the stability of the system. For H2@C70and(H2)2@C70, the interaction energies keep negative; however, when three H2 molecules are in the cage, the interaction energy rapidly increases to a positive value.This implies that at most two H2 molecules can be trapped by C70. With an increase of temperature, the peak of the spatial distribution gradually shifts away from the center of the cage, but the maximum distance from the center of H2 molecule to the cage center is much smaller than the average radius of C70.
