Surface effect on the coalescence of Pt clusters: A molecular dynamics study

We have performed molecular dynamics simulations for Pt_N + Pt_N → Pt_2N (N = 147, 324, 500,792), to investigate the effect of size and substrate on coalescence temperature. Our simulations show that platinum nanoclusters coalesce at the temperatures lower than the cluster melting point. The difference between coalescence and melting temperatures decreases with the increase in cluster size and presence of substrate. These thermal behaviors affect catalytical properties of nanoclusters and the substrate, as an environment, has major effect on activity of metal nanoclusters.     

Long-range dependence in the volatility of commodity futures prices: Wavelet-based evidence

Commodity futures have long been used to facilitate risk management and inventory stabilization. The study of commodity futures prices has attracted much attention in the literature because they are highly volatile and because commodities represent a large proportion of the export value in many developing countries. Previous research has found apparently contradictory findings about the presence of long memory or more generally, long-range dependence. This note investigates the nature of long-range dependence in the volatility of 14 energy and agricultural commodity futures price series using the improved Hurst coefficient (H) estimator of Abry, Teyssière and Veitch. This estimator is motivated by the ability of wavelets to detect self-similarity and also enables a test for the stability of H. The results show evidence of long-range dependence for all 14 commodities and of a non-stationary H for 9 of 14 commodities.     

Theoretical investigation of an acoustic wave in molecular magnets via electromagnetically induced transparency

Using the Schrödinger-Maxwell equations, we theoretically investigate the propagation properties of a transverse acoustic wave in a crystal of molecular magnets in the presence of two strong ac resonant magnetic fields and a weak acoustic wave. The acoustic wave can freely propagate in the magnetic molecule medium (under appropriate conditions) due to quantum interference. Furthermore, using the slowly varying envelope approximation, we discuss the propagation equation of the acoustic wave, which includes the high order nonlinear term. The results show that a crystal of molecular magnets can support the propagation of acoustic wave solitons via electromagnetically induced transparency. We also obtain the analytical expressions for the phase shift and absorption coefficient of the acoustic wave within certain parameters.     

An explanation for deviations from the quark number scaling of elliptic flows in low pT region

We carry out a systematic study of the different contributions to the deviations of the elliptic flows from the quark number scaling in high energy heavy ion collision in a quark combination model.The effects that we considered are:the resonance decay,the flavor dependence of the quark elliptic flow and the combination of quarks/antiquarks with slightly different transverse momenta.Our results show that the deviations observed in experiments can be well reproduced within the combination framework if all the three effects are considered. We make a detailed analysis of the different contributions using a Monte-Carlo program and suggest measuring the quark number scaling in intermediate pT range more precisely.     

Molecular dynamics and experimental studies on deposition mechanisms of ion beam sputtering

Molecular dynamics (MD) simulation and experimental methods are used to study the deposition mechanism of ionic beam sputtering (IBS), including the effects of incident energy, incident angle and deposition temperature on the growth process of nickel nanofilms. According to the simulation, the results showed that increasing the temperature of substrate decreases the surface roughness, average grain size and density. Increasing the incident angle increases the surface roughness and the average grain size of thin film, while decreasing its density. In addition, increasing the incident energy decreases the surface roughness and the average grain size of thin film, while increasing its density. For the cases of simulation, with the substrate temperature of 500 K, normal incident angle and 14.6 × 10⁻¹⁷ J are appropriate, in order to obtain a smoother surface, a small grain size and a higher density of thin film. From the experimental results, the surface roughness of thin film deposited on the substrates of Si(1 0 0) and indium tin oxide (ITO) decreases with the increasing sputtering power, while the thickness of thin film shows an approximately linear increase with the increase of sputtering power.     

Angle of incidence effects in a molecular solid

We investigate the influence of the angle of incidence on the sputter yield when bombarding molecular solid, benzene, with C₆₀. Our simulations show that at normal incidence, essentially all of the projectile energy is deposited into the substrate within ∼2.5 nm of the surface. However, at 75° incident angle, only 35% of the projectile energy is deposited within a depth of less than 1.5 nm of the surface while 65% of the projectile energy is reflected. Therefore, important aspects of the collision process which are dependent upon energy deposition, such as sputter yield, ejection depth, and molecule dissociation, may change as the incident angle changes.     

Temperature dependence of self- and N2-broadening coefficients of CH3Br ν6 band

Using absorption FT spectra (Bruker IFS 120, unapodized FWHM resolution ≈0.001 cm⁻¹), about 1400 lines, between 880 and 1050 cm⁻¹, and belonging to the ν₆ band of both ¹²CH₃⁷⁹Br and ¹²CH₃⁸¹Br isotopologues have been studied. Self- and N₂-broadening coefficients are measured at various temperatures with an accuracy estimated to be around 10%. Their temperature-dependence exponents n_self and n_N2 have been derived with an accuracy estimated to be between 10% and 20%. A rotational dependence with the quantum number J has been observed for both n_self and n_N2, and has been empirically modeled using average values and polynomial expansions.     

热熔合反应合成超重核产生截面的同位素依赖性

通过在形成超重核的重离子俘获和熔合过程中引入位垒分布函数的方法对双核模型做了进一步发展. 超重核形成过程中的俘获、熔合和蒸发3个阶段分别采用了半经验的耦合道模型、数值求解主方程和统计蒸发模型的方法来描述. 计算了近年来Dubna小组利用热熔合反应⁴⁸Ca(²⁴³Am, 3n—5n)^288—286115和⁴⁸Ca(²⁴⁸Cm, 3n—5n)^293—291116合成超重新核素的蒸发余核激发函数. 系统分析了⁴⁸Ca轰击锕系元素U,Np,Pu,Am,Cm合成超重核Z=112—116产生截面的同位素依赖性. 给出了合成超重新核素最佳的弹靶组合和入射能量, 即有最大的超重核产生截面. 计算说明, 壳修正能和中子分离能是影响超重核生成截面产生同位素依赖性的主要因素.     

Rotational spectra, nuclear quadrupole hyperfine tensors, and conformational structures of the mustard gas simulent 2-chloroethyl ethyl sulfide

Rotational spectra have been recorded for both the ³⁵Cl and ³⁷Cl isotopic forms of two structural conformations of 2-chloroethyl ethyl sulfide (CEES). The rotational constants of the ³⁵Cl and ³⁷Cl isotopomers were used to identify the conformational isomers. A total of 236 hyperfine transitions have been assigned for 47 rotational transitions of the ³⁵Cl isotope of a GGT conformer, and 146 hyperfine have been assigned for 37 rotational transitions of the ³⁷Cl isotopomer. For the second conformer, a total of 128 (110) hyperfine and 30 (28) rotational transitions have also been assigned to the ³⁵Cl (³⁷Cl) isotopes of a TGT conformation. The extensive hyperfine splitting data, measured to high resolution with a compact Fourier transform microwave spectrometer, were used to determine both the diagonal and off-diagonal elements of the ³⁵Cl and ³⁷Cl nuclear quadrupole coupling tensors in the inertial tensor principal axis system. The experimental rotational constant data, as well as the ³⁵Cl and ³⁷Cl nuclear quadrupole coupling tensors, were compared to the results from 27 optimized ab initio (HF/6-311++G^∗∗ and MP2/6-311++G^∗∗) model structures.     

Molecular dynamics calculations of the hard-sphere equation of state

The equation of state of the hard-sphere fluid is studied by a Monte Carlomolecular dynamics method for volumes ranging from 25V ₀ to 1.6V ₀ , whereV ₀ is the close-packed volume, and for system sizes from 108 to 4000 particles. TheN dependence of the equation of state is compared to the theoretical dependence given by Salsburg for theNPT ensemble, after correction for the ensemble difference, in order to obtain estimates for the thermodynamic limit. The observed values of the pressure are compared with both the [3/2] and the [2/3] Padé approximants to the virial series, using Kratky's value for the fifth virial coefficientB ₅ and choosingB ₆ andB ₇, to obtain a least-squares fit. The resulting values ofB ₆ andB ₇ lie within the uncertainties of the Ree-Hoover-Kratky Monte Carlo estimates for these virial coefficients. The values ofB ₈,B ₉, andB ₁₀ predicted by our optimal [3/2] approximant are also reported. Finally, the Monte Carlo-molecular dynamics equation of state is compared with a number of analytic expressions for the hard-sphere equation of state.Work supported by the Office of Basic Energy Sciences, U.S. Department of Energy.