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Author(s):  
Nguyen Huu Tho ◽  
Pham Hong Cam

The geometries, stabilities and electronic properties of vanadium-doped germanium clusters GenV0/+ (n=2-8) were systematically investigated by using density functional theory (DFT) at the PBE level and the 6-311+G(d) basis set. The results show that the geometries of lowest-energy structures of the cationic clusters are only significant different from those of the neutral at n = 6 or 7. The ground state of neutral clusters is a doublet, except Ge2V which is a quartet while that of cationic clusters is a triplet, except Ge8V+, which is a singlet. The average binding energy values generally increase with increasing cluster size. The results from average binding energies showed that it is more stable for the cationic than neutral clusters at the same size. Furthermore, the calculated values of fragmentation energy, second-order energy difference, HOMO-LUMO gap and adiabatic ionization potential suggest that the neutral clusters possess higher stability when n = 2, 5, 8 and the cations are more stable when n = 2, 3, 5 and 6.


2022 ◽  
Author(s):  
Emre Bahadir Al ◽  
Huseyin Sari ◽  
Serpil Sakiroglu ◽  
İsmail Sokmen

Abstract In this work, we have performed a theoretically study on the energy spectrum, binding energy and intersubband optical absorption of a D2+ complex confined in a spherical quantum dot with finite confinement potential by using diagonalization method within the effective mass approximation. We analyzed the effect of the quantum dot size and internuclear distance on the binding energy, equilibrium distance and optical response of the singly ionized double donor complex. Theoretical analysis of the D2+ system indicated that the internuclear distance significantly affects the energy difference between the two lowest-lying electron states and amplitude of the optical absorption. In general, we conclude that the internuclear distance and quantum dot size dependence of the low-lying energy spectrum of the D2+ complex in a quantum dot favors the describing of an appropriate two-level system needed for quantum computation.


Author(s):  
Minh Triet Dang ◽  
Luka Gartner ◽  
Peter Schall ◽  
Edan Lerner

Abstract Free energy is a key thermodynamic observable that controls the elusive physics of the glass transition. However, measuring the free energy of colloidal glasses from microscopy images is challenging due to the difficulty of measuring the individual particle size in the slightly polydisperse glassy systems. In this paper, we carry out experiments and numerical simulations of colloidal glasses with the aim to find a practical approach to measure the free energy from colloidal particles at mild polydispersity. We propose a novel method which requires only the particle coordinates from a few confocal microscopy snapshots to estimate the average particle diameter and use it as an input for our experimental free energy measurements. We verify our free energy calculations from Cell Theory with the free energy obtained by Thermodynamic Integration. The excellent agreement between the free energies measured using the two methods close to the glass transition packing fraction highlights the dominant role played by \emph{vibrational} entropy in determining a colloidal glass's free energy. Finally, the noticeable free energy difference calculated from uniform and conjectured particle sizes emphasizes the sensitivity on particle free volumes when measuring free energy in the slightly polydisperse colloidal glass.


Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 385
Author(s):  
Rachael A. Holt ◽  
Paul G. Seybold

Pyrimidines are key components in the genetic code of living organisms and the pyrimidine scaffold is also found in many bioactive and medicinal compounds. The acidities of these compounds, as represented by their pKas, are of special interest since they determine the species that will prevail under different pH conditions. Here, a quantum chemical quantitative structure–activity relationship (QSAR) approach was employed to estimate these acidities. Density-functional theory calculations at the B3LYP/6-31+G(d,p) level and the SM8 aqueous solvent model were employed, and the energy difference ∆EH2O between the parent compound and its dissociation product was used as a variation parameter. Excellent estimates for both the cation → neutral (pKa1, R2 = 0.965) and neutral → anion (pKa2, R2 = 0.962) dissociations were obtained. A commercial package from Advanced Chemical Design also yielded excellent results for these acidities.


2022 ◽  
Vol 105 (1) ◽  
Author(s):  
I. M. Savelyev ◽  
M. Y. Kaygorodov ◽  
Y. S. Kozhedub ◽  
I. I. Tupitsyn ◽  
V. M. Shabaev

Author(s):  
Benjamin Ries ◽  
Karl Normak ◽  
R. Gregor Weiß ◽  
Salomé Rieder ◽  
Emília P. Barros ◽  
...  

AbstractThe calculation of relative free-energy differences between different compounds plays an important role in drug design to identify potent binders for a given protein target. Most rigorous methods based on molecular dynamics simulations estimate the free-energy difference between pairs of ligands. Thus, the comparison of multiple ligands requires the construction of a “state graph”, in which the compounds are connected by alchemical transformations. The computational cost can be optimized by reducing the state graph to a minimal set of transformations. However, this may require individual adaptation of the sampling strategy if a transformation process does not converge in a given simulation time. In contrast, path-free methods like replica-exchange enveloping distribution sampling (RE-EDS) allow the sampling of multiple states within a single simulation without the pre-definition of alchemical transition paths. To optimize sampling and convergence, a set of RE-EDS parameters needs to be estimated in a pre-processing step. Here, we present an automated procedure for this step that determines all required parameters, improving the robustness and ease of use of the methodology. To illustrate the performance, the relative binding free energies are calculated for a series of checkpoint kinase 1 inhibitors containing challenging transformations in ring size, opening/closing, and extension, which reflect changes observed in scaffold hopping. The simulation of such transformations with RE-EDS can be conducted with conventional force fields and, in particular, without soft bond-stretching terms.


2D Materials ◽  
2021 ◽  
Author(s):  
Mitchell A Conway ◽  
Jack B Muir ◽  
Stuart K Earl ◽  
Matthias Wurdack ◽  
Rishabh Mishra ◽  
...  

Abstract The optical properties of atomically thin transition metal dichalcogenides (TMDCs) are dominated by Coulomb bound quasi-particles, such as excitons, trions, and biexcitons. Due to the number and density of possible states, attributing different spectral peaks to the specific origin can be difficult. In particular, there has been much conjecture around the presence, binding energy and/or nature of biexcitons in these materials. In this work, we remove any ambiguity in identifying and separating the optically excited biexciton in monolayer WS2 using two-quantum multidimensional coherent spectroscopy (2Q-MDCS), a technique that directly and selectively probes doubly-excited states, such as biexcitons. The energy difference between the unbound two-exciton state and the biexciton is the fundamental definition of biexciton binding energy and is measured to be 26 ± 2 meV. Furthermore, resolving the biexciton peaks in 2Q-MDCS allows us to identify that the biexciton observed here is composed of two bright excitons in opposite valleys.


Polymers ◽  
2021 ◽  
Vol 14 (1) ◽  
pp. 112
Author(s):  
Ioannis Tsampanakis ◽  
Alvin Orbaek White

The inherent value and use of hydrocarbons from waste plastics and solvents can be extended through open-loop chemical recycling, as this process converts plastic to a range of non-plastic materials. This process is enhanced by first creating plastic–solvent combinations from multiple sources, which then are streamlined through a single process stream. We report on the relevant mechanics for streamlining industrially relevant polymers such as polystyrene (PS), polypropylene (PP), high-density polyethylene (HDPE), and acrylonitrile butadiene styrene (ABS) into chemical slurries mixed with various organic solvents such as toluene, xylene, and cyclohexane. The miscibility of the polymer feedstock within the solvent was evaluated using the Relative Energy Difference method, and the dissolution process was evaluated using the “Molecular theories in a continuum framework” model. These models were used to design a batch process yielding 1 tonne/h slurry by setting appropriate assumptions including constant viscosity of solvents, disentanglement-controlled dissolution mechanism, and linear increase in the dissolved polymer’s mass fraction over time. Solvent selection was found to be the most critical parameter for the dissolution process. The characteristics of the ideal solvent are high affinity to the desired polymer and low viscosity. This work serves as a universal technical guideline for the open-loop chemical recycling of plastics, avoiding the growth of waste plastic by utilising them as a carbon feedstock towards a circular economy framework.


Author(s):  
John D. Andersen ◽  
Srikanth Raghavan ◽  
V. M. Kenkre

In this paper, we discuss coherent atomic oscillations between two weakly coupled Bose–Einstein condensates that are energetically different. The weak link is notionally provided by a laser barrier in a (possibly asymmetric) multi-well trap or by Raman coupling between condensates in different hyperfine levels. The resultant boson Josephson junction dynamics is described by a double-well nonlinear Gross–Pitaevskii equation. On the basis of a new set of Jacobian elliptic function solutions, we describe the period of the oscillations as well as associated quantities and predict novel observable consequences of the interplay of the energy difference and initial phase difference between the two condensate populations.


CALCOLO ◽  
2021 ◽  
Vol 59 (1) ◽  
Author(s):  
Pascal Heid ◽  
Endre Süli

AbstractWe explore the convergence rate of the Kačanov iteration scheme for different models of shear-thinning fluids, including Carreau and power-law type explicit quasi-Newtonian constitutive laws. It is shown that the energy difference contracts along the sequence generated by the iteration. In addition, an a posteriori computable contraction factor is proposed, which improves, on finite-dimensional Galerkin spaces, previously derived bounds on the contraction factor in the context of the power-law model. Significantly, this factor is shown to be independent of the choice of the cut-off parameters whose use was proposed in the literature for the Kačanov iteration applied to the power-law model. Our analytical findings are confirmed by a series of numerical experiments.


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