Path integral Monte Carlo approach to the structural properties and collective excitations of liquid $$^3{\text {He}}$$ without fixed nodes

Due to its nature as a strongly correlated quantum liquid, ultracold helium is characterized by the nontrivial interplay of different physical effects. Bosonic $$^4{\text {He}}$$ 4 He exhibits superfluidity and Bose-Einstein condensation. Its physical properties have been accurately determined on the basis of ab initio path integral Monte Carlo (PIMC) simulations. In contrast, the corresponding theoretical description of fermionic $$^3{\text {He}}$$ 3 He is severely hampered by the notorious fermion sign problem, and previous PIMC results have been derived by introducing the uncontrolled fixed-node approximation. In this work, we present extensive new PIMC simulations of normal liquid $$^3{\text {He}}$$ 3 He without any nodal constraints. This allows us to to unambiguously quantify the impact of Fermi statistics and to study the effects of temperature on different physical properties like the static structure factor $$S({\mathbf {q}})$$ S ( q ) , the momentum distribution $$n({\mathbf {q}})$$ n ( q ) , and the static density response function $$\chi ({\mathbf {q}})$$ χ ( q ) . In addition, the dynamic structure factor $$S({\mathbf {q}},\omega )$$ S ( q , ω ) is rigorously reconstructed from imaginary-time PIMC data. From simulations of $$^3{\text {He}}$$ 3 He , we derived the familiar phonon–maxon–roton dispersion function that is well-known for $$^4{\text {He}}$$ 4 He and has been reported previously for two-dimensional $$^3{\text {He}}$$ 3 He films (Nature 483:576–579 (2012)). The comparison of our new results for both $$S({\mathbf {q}})$$ S ( q ) and $$S({\mathbf {q}},\omega )$$ S ( q , ω ) with neutron scattering measurements reveals an excellent agreement between theory and experiment.

Numerical study of a model of terahertz collective modes in DNA

Terahertz density fluctuations in DNA have been recognized to be associated with biological function of DNA and widely studied both experimentally and theoretically. In the present work, we investigate numerically a new model for the terahertz dynamics of density fluctuations in DNA, proposed earlier. This model considers the length scales corresponding to wave numbers up to the position of the maximum of the static structure factor and allows to reflect structural effects caused by the dependence of the static structure factor on wave number. We study the parametric dependencies of the model to elucidate the effect of dlocalization of the dynamics of density fluctuations caused by structural effects.

The influences of electric field intensity and driving force on the slip behaviour of water flow in a nanochannel

In the present work, non-equilibrium molecular dynamics (MD) simulations are used to investigate the flow of liquid water between two metallic solid atomistic smooth walls. The present work focuses on the combined effect of external electric field and driving force on the slip behaviour and structure of liquid water at the solid-water interface. The upper wall of the set model is positively charged, and the lower wall of the model is negatively charged. The simulation results show that as the driving force increases, the slip length also increases. At a given driving force, no matter how the electric field intensity changes, there is almost no change in the slip length, so the slip length is independent of the electric field strength. In addition, the results found that there is a linear relationship between the slip length and the normalised main peak of the static structure factor under different driving forces.

Stone–Wales defects preserve hyperuniformity in amorphous two-dimensional networks

Disordered hyperuniformity (DHU) is a recently discovered novel state of many-body systems that possesses vanishing normalized infinite-wavelength density fluctuations similar to a perfect crystal and an amorphous structure like a liquid or glass. Here, we discover a hyperuniformity-preserving topological transformation in two-dimensional (2D) network structures that involves continuous introduction of Stone–Wales (SW) defects. Specifically, the static structure factor S(k) of the resulting defected networks possesses the scaling S(k)∼kα for small wave number k, where 1≤α(p)≤2 monotonically decreases as the SW defect concentration p increases, reaches α≈1 at p≈0.12, and remains almost flat beyond this p. Our findings have important implications for amorphous 2D materials since the SW defects are well known to capture the salient feature of disorder in these materials. Verified by recently synthesized single-layer amorphous graphene, our network models reveal unique electronic transport mechanisms and mechanical behaviors associated with distinct classes of disorder in 2D materials.

Advanced Small-Angle Scattering Instrument Available in the Tokyo Area. Time-Of-Flight, Small-Angle Neutron Scattering Developed on the iMATERIA Diffractometer at the High Intensity Pulsed Neutron Source J-PARC

A method of time-of-flight, small-angle neutron scattering (TOF-SANS) has been developed based on the iMATERIA powder diffractometer at BL20, of the Materials and Life Sciences Facility (MLF) at the high-intensity proton accelerator (J-PARC). A large-area detector for SANS, which is composed of triple-layered 3He tube detectors, has a hole at its center in order to release a direct beam behind and to detect ultra-small-angle scattering. As a result, the pulsed-neutron TOF method enables us to perform multiscale observations covering 0.003 < q (Å−1) < 40 (qmax/qmix = 1.3 × 104) and to determine the static structure factor S(q) and/or form factor P(q) under real-time and in-situ conditions. Our challenge, using unique sample accessories of a super-conducting magnet and polarized neutron, is dynamic nuclear polarization (DNP) for contrast variation, especially for industrial use. To reinforce conventional SANS measurements with powder materials, grazing-incidence small-angle neutron scattering (GISANS) or reflectivity is also available on the iMATERIA instrument.

Light extinction and scattering from aggregates composed of submicron particles

The influence of the internal structure of inhomogeneous particles on their radiative properties is an open issue repeatedly questioned in many fields of science and technology. The importance of a refined description of the particle composition and structure, going beyond mean-field approximations, is generally recognized. Here, we focus on describing internal inhomogeneities from a statistical point of view. We introduce an analytical description based on the two-point density-density correlation function, or the corresponding static structure factor, to calculate the extinction cross sections. The model agrees with numerical predictions and is validated experimentally with colloidal aggregates in the 0.3–6 μm size range, which serve as an inhomogeneous model system that can be characterized enough to work without any free parameters. The model can be tightly compared to measurements with single particle extinction and scattering and spectrophotometry and suggests a simple behavior for 90° scattering from fractal aggregates as a function of extinction, which is also confirmed experimentally and numerically. We also discuss the case of absorbing particles and report the experimental results for water suspensions of black carbon for both the forward and 90° scattering properties. In this case, the total scattering and the extinction cross sections determine the single scattering albedo, which agrees with numerical simulations. The three parameters necessary to feed radiative transfer models, namely, extinction, asymmetry parameter, and single scattering albedo, can all be set by the analytical model, with explicit dependence on a few parameters. Results are applicable to radiative transfer problems in climate, paleoclimate, star and planetary formation, and nanoparticle optical characterization for science and industry, including the intercomparison of different optical methods such as those adopted by ISO standards.