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For plasmas in an extremely high-density state, like stellar cores or compressed fuel in inertial fusion facilities, their behavior turns out to be quite different when compared with those plasmas in interstellar space or magnetic confinement devices. To figure out those differences and uncover the kinetic physics in electrostatic excitations, a quantum kinetic code solving Wigner-Poisson equations has been developed. Basic plasmon decay, Landau damping, and two-stream instability of extremely high-density plasmas are investigated by using our newly developed code. Numerical simulations show that in the linear region, the dispersion relations of intrinsic modes can be significantly affected by quantum effects, and such simulation results can be well described by the existing analytical theory. Especially in the nonlinear region, since the space-time scale of collective modes of plasmas is comparable to the electron de Broglie wavelength, their couplings produce some new physics: the energy exchange between the electron and the collective mode results in an abnormal oscillation that does not exist in classical plasmas.
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http://dx.doi.org/10.1103/PhysRevE.105.065203 | DOI Listing |
ACS Omega
December 2024
Metamaterials Laboratory, Electrical and Computer Engineering Department, Northeastern University, Boston, Massachusetts 02115, United States.
Janus micro- and nanoparticles, featuring unique dual-interface designs, are at the forefront of rapidly advancing fields such as optics, medicine, and chemistry. Accessible control over the position and orientation of Janus particles within a cluster is crucial for unlocking versatile applications, including targeted drug delivery, self-assembly, micro- and nanomotors, and asymmetric imaging. Nevertheless, precise mechanical manipulation of Janus particles remains a significant practical challenge across these fields.
View Article and Find Full Text PDFJ Phys Chem B
December 2024
Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Str. 17, 1090 Vienna, Austria.
The photoisomerization dynamics of azo-escitalopram, a synthetic photoswitchable inhibitor of the human serotonin transporter, is investigated in both gas-phase and water. We use the trajectory surface hopping method─as implemented in SHARC─interfaced with the floating occupation molecular orbital-configuration interaction semiempirical method to calculate on-the-fly energies, forces, and couplings. The inclusion of explicit water molecules is enabled using an electrostatic quantum mechanics/molecular mechanics framework.
View Article and Find Full Text PDFJ Chem Theory Comput
December 2024
Aix Marseille Univ, CNRS, ICR, 13397 Marseille, France.
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of molecules in complex environments, especially when the excitation involves a significant degree of charge reorganization. The direct reaction field (DRF) approach, which has seen a recent revival of interest, provides a powerful framework for describing these interactions in quantum mechanics/molecular mechanics (QM/MM) models of systems, where a small subsystem of interest is described using quantum chemical methods and the remainder is treated with a simple MM force field.
View Article and Find Full Text PDFACS Appl Mater Interfaces
December 2024
Key Laboratory of Photoelectric Conversion and Utilization of Solar Energy, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, P. R. China.
Cation channels of the neuron can be excited by neurotransmitters and have high ionic selectivity, which are crucial for the generation of spikes. Intuitively, if a channel has both a high ionic selectivity and excitability, it may be used to generate spikes. However, integrating the high selectivity and excitability in a single channel remains highly challenging.
View Article and Find Full Text PDFJ Phys Chem B
December 2024
Aix Marseille Univ, CNRS, ICR, 13013 Marseille, France.
The automatic rhodopsin modeling (ARM) approach is a computational workflow devised for the automatic buildup of hybrid quantum mechanics/molecular mechanics (QM/MM) models of wild-type rhodopsins and mutants, with the purpose of establishing trends in their photophysical and photochemical properties. Despite the success of ARM in accurately describing the visible light absorption maxima of many rhodopsins, for a few cases, called outliers, it might lead to large deviations with respect to experiments. Applying ARM to rhodopsin (GR), a microbial rhodopsin with important applications in optogenetics, we analyze the origin of such outliers in the absorption energies obtained for GR wild-type and mutants at neutral pH, with a total root-mean-square deviation (RMSD) of 0.
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