There are two widely accepted restrictions on the application of the discrete dipole approximation (DDA) in the study of light scattering by particles comparable to the wavelength: (1) when considering dielectric particles, the size of the cells must satisfy the condition kd|m|<0.5, where k is the wavenumber, d is the size of the cells, and m is the complex refractive index of the constituent material and (2) when considering conductive particles, the size of the cells must be small enough to reproduce sufficiently the evolution of the electromagnetic field in the skin layer. We examine both restrictions when the DDA is applied to irregularly shaped particles and show that its restrictions are not as strong as is widely accepted. For instance, when studying irregularly shaped particles averaged over orientations, even at kd|m|=1, the DDA provides highly accurate numerical results. Moreover, we show that the impact of using large constituent cells is similar to that produced by surface roughness; therefore, the replacement of the target particle by an array of large constituent cells has the same effect, qualitatively, as incorporating additional small-scale surface roughness on the particle. Such a modification of the target particle can be desirable in many practical applications of DDA when irregularly shaped particles are considered. When applying DDA to conductive, nonspherical particles, the insufficient description of the electromagnetic field in the skin layer does not lead to a violation of the Maxwell equations, although it has a visible but nonmajor influence on the light-scattering properties of the target.
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http://dx.doi.org/10.1364/AO.49.001267 | DOI Listing |
Sci Rep
January 2025
Division of Engineering, New York University Abu Dhabi, Abu Dhabi, United Arab Emirates.
This study advances microfluidic probe (MFP) technology through the development of a 3D-printed Microfluidic Mixing Probe (MMP), which integrates a built-in pre-mixer network of channels and features a lined array of paired injection and aspiration apertures. By combining the concepts of hydrodynamic flow confinements (HFCs) and "Christmas-tree" concentration gradient generation, the MMP can produce multiple concentration-varying flow dipoles, ranging from 0 to 100%, within an open microfluidic environment. This innovation overcomes previous limitations of MFPs, which only produced homogeneous bioreagents, by utilizing the pre-mixer to create distinct concentration of injected biochemicals.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
Typical path integral Monte Carlo approaches use the primitive approximation to compute the probability density for a given path. In this work, we develop the pair discrete variable representation (pair-DVR) approach to study molecular rotations. The pair propagator, which was initially introduced to study superfluidity in condensed helium, is naturally well-suited for systems interacting with a pairwise potential.
View Article and Find Full Text PDFInt J Biol Macromol
February 2025
Centro de Investigaciones en Ciencias Microbiológicas, Instituto de Ciencias, Benemérita Universidad Autónoma de Puebla, Av. San Claudio y Av. 24 Sur, Col. San Manuel Ciudad Universitaria, Puebla C.P. 72570, Mexico. Electronic address:
This work presents the effect of Polyhydroxybutyrate nanospheres (PHB-NSs) on the bacterial activity of plasmonic nanoparticles (NPs). The PHB-NSs were used as a substrate for the metal-NPs. Silver and gold NPs in colloidal solution were synthesized by chemical reduction, while PHB-NSs were synthesized by a physical method.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
In this work, we propose a path integral Monte Carlo approach based on discretized continuous degrees of freedom and rejection-free Gibbs sampling. The ground state properties of a chain of planar rotors with dipole-dipole interactions are used to illustrate the approach. Energetic and structural properties are computed and compared to exact diagonalization and numerical matrix multiplication for N ≤ 3 to assess the systematic Trotter factorization error convergence.
View Article and Find Full Text PDFChem Sci
January 2025
Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Kolkata Mohanpur West Bengal India-741246
Red emission in crystals has been observed with an ultra-small-single-benzenic -fluorophore () with a molecular weight (MW) of only 197 Da, bettering the literature report of fluorophores with the lowest MW = 252 Da. Supramolecular extensive hydrogen-bonding and J-aggregate type centrosymmetric discrete-dimers or a 1D chain of s led to red emission ( = 610-636 nm) in crystals. Unlike in the solution phase showing one absorption band, in thin films and in crystals the transition from the S state to both the S state and S state becomes feasible.
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