Article
Chemistry, Physical
Peter Arendas, Attila G. Csaszar
Summary: An alternative combinatorial expression for the Wigner numbers is presented, leading to a generating function and new identities. The introduction of an extended class of Wigner numbers of the lth order is also mentioned.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Editorial Material
Chemistry, Physical
Sergey N. N. Pozdnyakov, Michael J. J. Willatt, Albert P. P. Bartok, Christoph Ortner, Gabor Csanyi, Michele Ceriotti
Summary: This paper points out the degenerate pairs of configurations issue in all low-body-order atom-density correlation representations of molecular structures and discovers the quasi-constant smooth overlap of atomic position and atom-centered symmetry function fingerprint manifolds closely related to this problem. They demonstrate that the rigid singular configurations can only occur in finite, discrete sets and propose methods to optimize model parameters and the training set to mitigate their impact on machine learning models.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Editorial Material
Chemistry, Physical
Michael Schmiedeberg
Summary: In this comment, it is pointed out that the comparison made by Richard et al. is invalid, leading to incorrect implications. However, the author believes that through proper comparison and interpretation of results, both works can still contribute to a more comprehensive understanding of gel-forming systems.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Giuseppe Graziano
Summary: The larger magnitude of reversible work of cavity creation in ethylene glycol compared to water could be attributed to the significantly larger density of the computational model used and the incorrect procedure adopted for comparison. However, there is evidence suggesting that the magnitude of reversible work of cavity creation in water may actually be larger.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Editorial Material
Chemistry, Physical
Claus Jorgen Nielsen, Yizhen Tang
Summary: This comment points out a systematic error in the potential energy surfaces of the title reactions discussed in the original article. The M08HX functional used in the original article predicts an incorrect C-2v geometry and energy for the NO3 radical, which actually has D-3h symmetry in its electronic ground state. By combining thermodynamic and spectroscopic data with M08HX calculations, the energy of the ground state NO3 radical is estimated to be 37 kJ mol(-1) lower than previously reported for the C-2v geometry.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Editorial Material
Chemistry, Physical
Alexander R. Davies, David J. Kemp, Timothy G. Wright
Summary: Two-color ZEKE and PIE spectra were reported for the S-1 <- S-0 transition of N-methylpyrrole, produced using dye lasers with different gratings. The anomalies observed with the 2400 l/mm grating led to distinct features in the spectra, including additional ZEKE and PIE curves attributed to higher-order dispersion effects.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Editorial Material
Chemistry, Physical
Walter R. L. Lambrecht
Summary: Lu et al. (2022), 24, 5529 use incorrect explanations for their findings by incorrectly applying ideas from tight-binding methods. An alternative qualitative explanation based on strain variations and a tight-binding model with nearest neighbor interactions is provided.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Editorial Material
Chemistry, Physical
Mingyang Du, Zihan Zhang, Hao Song, Hongyu Yu, Tian Cui, Vladimir Z. Kresin, Defang Duan
Summary: Our paper focuses on the hydrogen compound MoH11, emphasizing the key role of optical phonons in the strength of the pairing interaction, leading to a diminishing role of umklapp processes in the compound of interest.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Editorial Material
Chemistry, Physical
Shiqiang Lu, Wei Lin, Junyong Kang
Summary: We appreciate Prof. Lambrecht's attention and comments on our paper. However, we disagree with his assessment of incorrect application, interpretation, and misleading work. Therefore, we provide a defense and further discussion in this reply.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Editorial Material
Physics, Mathematical
Delfim F. M. Torres
Summary: The validity of Noether's theorem and the conclusions of Anerot et al. in the Journal of Mathematical Physics (2020, 61(11), 113502) are discussed.
JOURNAL OF MATHEMATICAL PHYSICS
(2023)
Editorial Material
Physics, Mathematical
Francisco M. Fernandez
Summary: The study examines the application of the tridiagonal representation approach (TRA) in simple, exactly solvable quantum-mechanical models, revealing discrepancies in the expression for energy in the case of the Krater-Fues potential. Furthermore, the well-known Frobenius method, similar to TRA, is found to be simpler, clearer, and more elegant, while also providing the correct result.
JOURNAL OF MATHEMATICAL PHYSICS
(2021)
Editorial Material
Chemistry, Physical
X. H. Zheng, J. X. Zheng
Summary: The Monkhorst-Pack scheme is used to study superconductivity in transition metallic hydrides in a paper published in Phys. Chem. Chem. Phys., 2021, 23, 6717, excluding umklapp phonons. However, in a superconductor, scattered electrons should cover the entire Fermi surface, indicating the inclusion of umklapp phonons is necessary. The authors should provide an explanation of whether and how measures were taken to include umklapp phonons for electron-phonon scattering.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Physics, Applied
Bohayra Mortazavi, Fazel Shojaei, Mehdi Neek-Amal
Summary: This Comment criticizes and corrects the theoretical work by Bafekry et al. on the BCN monolayer published in the Journal of Applied Physics, pointing out erroneous results and discussions.
JOURNAL OF APPLIED PHYSICS
(2022)
Editorial Material
Physics, Multidisciplinary
Roberto Di Candia, Maximilian Reichert, Quntao Zhuang, Jeffrey H. Shapiro
Summary: The quantum illumination setup proposed in Blakely (2021) does not provide any quantum advantage over a coherent-state transmitter.
Editorial Material
Education, Scientific Disciplines
Siu A. Chin
Summary: The implicit midpoint method described by Chambliss and Franklin does not exactly conserve energy for spatially varying magnetic fields or conserve angular momentum in a constant magnetic field. As a result, it is not competitive with the widely used Boris solver in plasma physics, which conserves both energy and angular momentum.
AMERICAN JOURNAL OF PHYSICS
(2021)
Article
Physics, Condensed Matter
R. Poehnl, M. N. Popescu, W. E. Uspal
JOURNAL OF PHYSICS-CONDENSED MATTER
(2020)
Article
Chemistry, Physical
Raluca-Elena Munteanu, Mihail N. Popescu, Szilveszter Gaspar
Summary: The study investigates the influence of confinement on the response of silica tracer particles near a chemically active glucose oxidase patch immersed in a glucose solution. A region depleted of tracers forms around the patch regardless of the height H within the explored range. The rate of growth of the depletion zone depends on H when H is not much larger than the patch radius, and this dependence is influenced by the glucose concentration.
COLLOID AND POLYMER SCIENCE
(2021)
Article
Chemistry, Physical
Martin Wittmann, Mihail N. Popescu, Alvaro Dominguez, Juliane Simmchen
Summary: The experiment with spherically symmetric active TiO2 particles at an oil-water interface confirmed that collective dynamics can arise from activity-induced gradients, leading to long-ranged Marangoni flows even when particles are not self-propelled. The addition of a nonionic surfactant was shown to influence the emergence of collective motion, with dynamics dependent on particle coverage in the monolayer. The experimental observations were discussed within a simple theoretical mean-field model.
EUROPEAN PHYSICAL JOURNAL E
(2021)
Article
Multidisciplinary Sciences
Jaideep Katuri, William E. Uspal, Mihail N. Popescu, Samuel Sanchez
Summary: Experimental studies reveal complex effective interactions between sedimented silica particles on a wall and active Pt/silica Janus particles. Indirect methods are needed to analyze the fields induced by activity.
Article
Mechanics
Ruben Poehnl, William Uspal
Summary: The study investigates the motion of chemically active colloids in the form of rotating helices, revealing that the translational and rotational velocities of the particles depend on geometry and the distribution of catalytic activity on the surface. Both tangential and circumferential concentration gradients contribute to the particle velocity, with their relative importance impacting the motion of the particle. By selecting specific particle design parameters, it is possible to control and even suppress certain components of angular velocity, affecting the translation of the helix.
JOURNAL OF FLUID MECHANICS
(2021)
Article
Chemistry, Multidisciplinary
Priyanka Sharan, Zuyao Xiao, Viviana Mancuso, William E. Uspal, Juliane Simmchen
Summary: Fluid flow is common in microorganism habitats, and both biological and artificial microswimmers respond to flows influenced by chemical and physical factors. This study introduces Cu@SiO2 micromotors and investigates their behavior under externally applied flows. The micromotors exhibit puller-type characteristics and display jumping behavior at high flow speeds.
Review
Chemistry, Physical
Alvaro Dominguez, Mihail N. Popescu
Summary: Phoresis, a classic example of particle transport driven by thermodynamic gradients, is enjoying renewed research interest due to its relevance to the motility of chemically active particles and technological advancements. This review focuses on the general framework of phoresis and self-phoresis, using chemophoresis as a case study, and discusses the simplest extension of the theory to account for correlations in the fluid. It is found that self-phoresis can no longer be represented as phoresis in a self-generated composition gradient, shifting the paradigm from the ideal case.
CURRENT OPINION IN COLLOID & INTERFACE SCIENCE
(2022)
Article
Multidisciplinary Sciences
Jaideep Katuri, Ruben Poehnl, Andrey Sokolov, William Uspal, Alexey Snezhko
Summary: This study reveals unconventional motion states in ensembles of active discoidal particles powered by induced-charge electrophoresis. Through experiments and computational modeling, researchers demonstrate that the shape asymmetry of the particles promotes the formation of active particles' bound states, ultimately leading to a spontaneous collective state with arrested motility.
Review
Chemistry, Analytical
Mihail N. Popescu, Szilveszter Gaspar
Summary: Catalytic micromotors can be used to detect molecules of interest either by analyzing their motion or by enhancing mass transport. Analyzing the motion of the micromotors provides an analytical signal that can be used for sensing fuel or modulating species. Alternatively, the micromotors can enhance specific recognition events in a sample without analyzing their motion. Qualitative analysis of small samples in resource poor environments is the most promising application for catalytic micromotors in analytical chemistry.
Article
Chemistry, Multidisciplinary
Marek Bekir, Marcel Sperling, Daniela Vasquez Munoz, Cevin Braksch, Alexander Boeker, Nino Lomadze, Mihail N. Popescu, Svetlana Santer
Summary: Separation of particles by size, morphology, or material identity is important in filtration or bioanalytics. However, the separation of particles solely based on surface properties or bulk/surface morphology remains challenging. This study proposes a combination of pressure-driven microfluidic flow and local self-phoresis/osmosis induced by a photoactive azobenzene-surfactant solution. The separated colloidal components experience different regions of the ambient microfluidic shear flow, allowing for a simple, versatile method of particle chromatography.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
P. D. Neta, M. Tasinkevych, M. M. Telo da Gama, C. S. Dias
Summary: A lattice model was used to study repulsive active particles on a planar surface, with a rejection-free Kinetic Monte Carlo method employed. The model predicted a motility-induced phase separation and the coexistence of dense liquid-like and dilute vapour-like steady states. By introducing an ensemble analogous to a grand canonical ensemble, the formation and growth of a liquid film between solid surface and vapour phase were investigated.
Article
Chemistry, Physical
Tomasz Skora, Mihail N. Popescu, Svyatoslav Kondrat
Summary: Studies show that crowding can increase the diffusion of enzymes when only enzymes are present, but decrease it when inert particles are present. Additionally, the diffusion enhancement of tracers is influenced by increasing enzyme concentration.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
