Rotational dynamics of propylene inside Na-Y zeolite cages

We report here the quasielastic neutron scattering (QENS) studies on the dynamics of propylene inside Na-Y zeolite using triple axis spectrometer (TAS) at Dhruva reactor, Trombay. Molecular dynamics (MD) simulations performed on the system had shown that the rotational motion involves energy larger than that involved in the translational motion. Therefore, rotational motion was not observed in our earlier QENS studies on propylene adsorbed Na-Y zeolite using a higher resolution spectrometer at Dhruva. Analysis of the TAS spectra revealed that the quasielastic broadening observed in propylene-loaded zeolite spectra is due to the rotational motion of the propylene molecules. This is consistent with our simulation result. Further, the rotational motion is found to be isotropic. The rotational diffusion coefficient has been obtained.      

Neutron scattering studies on heavy-fermion superconductors

We review recent neutron scattering studies on uranium-based heavy-fermion superconductors. The coupling between magnetic and superconducting order parameters was observed in UPt₃, UPd₂Al₃, URu₂Si₂, and UNi₂Al₃. In UPd₂Al₃, the superconducting gap appears in the spin excitation spectra. These results are indicative of the strong interplay between magnetism and superconductivity. We also report the unusual behaviors of the weak antiferromagnetic ordering, the long-range magnetic correlation in UPt₃ at ultra-low temperatures, and the pressure-induced magnetic transition from the weak (0.02μ_B/U) to a high moment state (0.4μ_B/U) at 1.5 GPa in URu₂Si₂.     

Total neutron scattering: The key to the local and medium range structure of complex materials

Structural characterization is mainly based on the measurement of Bragg intensities and yields the average structure of crystalline materials. The total scattering pattern, however, contains structural information over all length scales, and it can be used to obtain a complete structural picture of complex materials. Suddenly one has access to a new parameter, the real-space range of the refinement and structures can be analysed as a function of length scale straightforwardly.      

Kinetic energy of neon atoms adsorbed on activated carbon

Direct measurements of the kinetic energy of Ne atoms adsorbed on activated carbon (AC) at submonolayer coverage, is reported. The electronvolt spectrometer of the ISIS neutron source that utilizes the neutron Compton scattering technique, was employed. The specific adsorption area of the AC was ∼3000 m²/g. The momentum distribution of adsorbed Neon was measured at 12 K. The kinetic energy of Ne was found to be 66.3±6.2 K, and is much higher than that of solid neon, at the same temperature, being 45.8±4.8 K. This result is considered to be an evidence for the occurrence of a confinement effect of Ne atoms within the pores of the AC. The result was also used for deducing the average pore size of the AC adsorber assumed to have slit shaped pores.     

Neutron scattering studies of the D-O and D-12 cyclohexane under high pressure

Abstract

Preliminary results of neutron diffraction and inelastic neutron scattering studies under high pressure of normal (D-O) and deuterated (D-12) cyclohexane are presented.     

Neutron scattering studies of molecular conformations in liquid crystal polymers

A comblike liquid crystal polymer (LPC) is a polymer on which mesogenic molecules have been grafted. It exhibits a succession of liquid crystal phases. Usually the equilibrium conformation of an ordinary polymeric chain corresponds to a maximum entropy, i.e., to an isotropic spherical coil. How does the backbone of a LCP behave in the nematic and smectic field? Small-angle neutron scattering may answer this question. Such measurements are presented here on four different polymers as a function of temperature. An anisotropy of the backbone conformation is found in all these studied compounds, much more pronounced in the smectic phase than in the nematic phase: the backbone spreads more or less perpendicularly to its hanging cores. A comparison with existing theories and a discussion of these results is outlined.     

Neutron scattering investigations of multiferroic YMnO<Subscript>3</Subscript>

Multiferroic materials are the materials that show several cooperative ordering phenomena simultaneously. Here we consider only those materials that show both antiferromagnetism and ferroelectricity and in which the ordering parameters are coupled to each other. I shall review our recent neutron scattering investigations on multiferroic hexagonal manganites YMnO₃. We have determined the spin wave dispersions in YMnO₃ in symmetry directions by inelastic neutron scattering and have fitted the results with a simple nearest-neighbour anisotropic Heisenberg model. We have investigated the spin dynamics of YMnO₃ above T _N ∼ 70 K and have shown the existence of persistent albeit heavily damped spin waves.      

Surface enhanced Raman scattering of 2-cyanopyridine adsorbed on silver colloidal particles

Surface-enhanced Raman scattering (SERS) spectra of 2-cyanopyridine (2 CP) adsorbed on silver colloidal particles have been investigated. The prominent SERS bands are observed at 556, 612, 778, 1002, 1060, 1072, 1150 and 1240 cm⁻¹. The absolute enhancement factor of the Raman signals in SERS studies has been estimated to be of the order of 10²–10⁵ for various bands. The 2CP molecules have been ascribed to adsorb on colloidal particles in standing up fashion.     

Neutron and X-ray diffraction studies on the Tb2Ni3Si5 single crystal

Neutron and X-ray diffraction studies on the Tb₂Ni₃Si₅ single crystal have been done to investigate its crystal modulation and magnetic properties. The modulated single crystal is constructed by the TbNiSi₂ (CeNiSi₂-type Cmcm) and the Tb₂Ni₃Si₅ (U₂Co₃Si₅-type Ibam) lattices. The relationship between the two lattices is described as direction of the b₁₁₂-axis coincides with the a₂₃₅-axis. The crystal modulation gives significant effects on magnetism. Each of the two lattices takes complex antiferromagnetism with multiplex propagation vectors.     

Diffusion in zeolites as flow of lattice gas

The diffusivityD of pure substances in idealized zeolite crystals is analyzed on the basis of the hopping model and its various extensions. Forces between neigboring molecules are taken into account as well as multiple adsorption in cages and the possibility of extended jumps. Finally, the case of correlated jumps is considered. For each model,D is approximated for small concentrations and in the saturation limit. Only the model with cages permitting at least three molecules is capable of reproducing the prevalent observed behavior.     

Structure of the neopentane monolayer adsorbed on MgO(0 0 1): experiments and calculations

The monolayer of C(CH₃)₄ molecules adsorbed upon a highly homogeneous MgO powder surface has been studied by means of neutron diffraction techniques at the temperature 210 K. The structure of the monolayer presents a strong commensurability c(2 × 4) with the MgO(0 0 1) surface. The results of potential calculations support the proposed structure.     

Bragg prism monochromator and analyser for super ultra-small angle neutron scattering studies

We have designed, fabricated and operated a novel Bragg prism monochromator-analyser combination. With a judicious choice of the Bragg reflection, its asymmetry and the apex angle of the silicon single crystal prism, the monochromator has produced a neutron beam with sub-arcsec collimation. A Bragg prism analyser with the opposite asymmetry has been tailored to accept a still sharper angular profile. With this optimized monochromator-analyser pair, we have attained the narrowest and sharpest neutron angular profile to date. At this facility, we have recorded the first SUSANS spectra spanning wave vector transfers Q ～ 10^?6 Å^?1 to characterize samples containing agglomerates up to tens of micrometres in size.     

Dynamics of different molecules adsorbed in porous media

We present in this paper a comparative study on the dynamics of benzene, cyclohexane, and methanol molecules, confined in the pores of MCM-41 molecular sieve and HZSM-5 zeolite. The quasi-elastic neutron scattering (QENS) measurements revealed that the physical state of these adsorbed molecules depended not only on the structural characteristics of the host matrix but also on the chemical properties, such as dipole moment, of the guest molecules. Thus, while no motion was observed in the time-scale of 10⁻¹⁰−10⁻¹² s in the case of methanol, the larger size benzene and cyclohexane molecules are found to perform six-fold and three-fold jump rotation, respectively, when adsorbed inside the cages of HZSM-5 at room temperature. At the same time, all the three molecules are found to undergo a translational motion inside the pores of MCM-41 molecular sieves, the value of diffusion constant being the lowest in case of methanol because of its higher polarity. Translationl motion of the guest molecules inside the pores of MCM-41 can be satisfactorily described by Chudley-Eliott fixed jump length diffusion and accordingly the residence time, jump length and diffusion constant are estimated.     

Recent neutron scattering research and development in India

A national facility for neutron beam research is operated at the research reactor Dhruva at Trombay in India. The research activities involve various nanoscale structural, dynamical and magnetic investigations on materials of scientific interest and technological importance. Thermal neutron has certain special properties that enable, e.g., selective viewing of parts of an organic molecule, hydrogen or water in materials, investigations on minerals and ceramics, and microscopic and mesoscopic characterization of bulk samples. The national facility comprises of eight neutron-scattering spectrometers in the reactor hall, and another four spectrometers in the neutron-guide laboratory. In addition, a neutron radiography facility and a detector development laboratory are located at APSARA reactor. All the instruments including the detectors and electronics have been developed within BARC. A new powder diffractometer (PD-3) is being developed by UGC-DAE-CSR. The national facility is utilized in collaboration with various universities and other institutions.     

NeuDATool：支持GPU硬件加速和计算机集群跨节点并行的开源中子散射数据分析软件

实验势精修是20世纪80年代英国散裂中子源无定型材料组开发的用于分析中子散射实验数据的软件. 实验势精修的目标是根据中子散射数据重建样品的三维原子结构. 在过去的几十年,实验势精修被广泛用于中子散射实验数据分析,为实验用户提供了可靠的分析结果. 但是实验势精修是基于共享内存并行计算(OpenMP)的Fortran程序,不支持计算机服务器集群跨节点并行加速和GPU加速;这限制了它的分析速度. 随着计算机服务器集群的广泛建设和GPU加速技术的普遍使用,有必要重新编写EPSR程序以提高运算速度. 本文使用面向对象的C++语言,开发了一套实现EPSR算法的开源软件包NeuDATool;软件通过MPI和CUDA C实现了计算机集群跨节点并行和GPU加速. 使用液态水和玻璃态二氧化硅的中子散射实验数据对软件进行了测试. 测试显示软件可以正确重建出样品的三维原子结构;并且模拟体系达到10万原子以上时,使用GPU加速可以比串行的CPU算法提高400倍以上的模拟速度. NeuDATool为中子实验用户尤其是对熟悉C++编程并希望定义特殊分析算法的实验科学家提供了一种新的选择.     

Dynamics of hydrogen-bonded water networks under high pressure: Neutron scattering and computer simulation

Abstract

Molecular dynamics simulation of proton-ordered high pressure ice modifications II and IX was performed. Dynamics of both isotope varieties, H₂O and D₂O, was simulated. Rectangular simulation box of ice II contained 576 and that of ice IX 768 molecules. The average kinetic energy corresponded to 82 and 201 K for ice II and to 87 and 203 K for ice IX. One-phonon densities of states were calculated via Fourier transformation of velocity autocorrelation functions and compared with those found experimentally from inelastic incoherent neutron scattering. This characteristic was calculated for all the molecules, as well as for the molecules of a particular crystallographic type. Both simulated ice modifications contain molecules of two different structural types. Dynamic characteristics of molecules of different types are slightly different. Splitting of the librational peak at about 60–70meV observed in the ice II experimental spectrum is mainly due to such difference. In the case of ice II simulated spectra reproduce experimental ones quite reasonably in the whole range of energies, while in the case of ice IX agreement with the experiment is worse.     

A new type of compact large-capacity press for neutron and x-ray scattering

We present a new type of compact hydraulic press of 200?t capacity and 60?kg mass provided with two large openings of 140° (equatorial) x 60° (azimuthal) around the sample area. This device has been designed and optimized using finite element calculations, and was built and recently successfully tested. A smaller version with 50 tonnes capacity and 8?kg mass is also available. This ‘VX’ type Paris–Edinburgh press is expected to have numerous applications in neutron and X-ray scattering whenever large sample volumes (typically 1–100?mm³) are required, in particular for angle-dispersive powder neutron diffraction on reactor sources, single crystal neutron diffraction, and inelastic neutron and X-ray scattering.     

Small-angle neutron scattering studies of aqueous solutions of short-chain amphiphiles

We present small angle neutron scattering measurements on binary aqueous solutions of some short-chain amphiphiles (diols, triols, glycols and diglycols) at room temperature. The spectra were analysed in terms of the Teubner-Strey phenomenological formula which allows to obtain a measure for the amphiphilicity strength of each system (amphiphilicity factor f _a). In some systems, however, other models, valid for micellar solutions, give also a good representation of the spectra. As a result, we find that, independently of the type of hydrophilic group side (oxydrilic or oxirane), these systems cover the entire accessible amphiphilicity scale ( -1 < f _a < 1). Some disordered systems ( f _a > 1) presumably are able to form micelle-like aggregates. Received 12 June 2002 Published online: 16 April 2003 RID="a" ID="a"e-mail: giovanni.darrigo@uniroma1.it     

Exchange fields in Gd–Fe intermetallics studied by inelastic neutron scattering

Inelastic neutron scattering (INS) was used to study the magnetic excitations in the compounds Gd_1−xY_xFe₂ and Gd_2−xY_xFe₁₄B. Three inelastic magnetic lines were observed in the INS spectra of these compounds, the two smaller lines appearing as shoulders to the main line. From the concentration-dependent shift of the dominant magnetic line we have obtained experimental information of the strength of the Gd–Gd interaction in these materials and showed that the Gd–Gd contribution to the total molecular field experienced by the Gd moments is roughly an order of magnitude smaller than the contribution of the Gd–Fe interaction. Our results are compared with several earlier published results, including results of electronic band structure calculations.