A theoretical investigation about sensing mechanism of fluoride anion for (E)‐2‐(2‐(dimethylamino)ethyl)‐6‐(4‐hydroxystyryl)‐1H‐benzo[de]‐isoquinoline‐1,3 (2H)‐dione

In the present work, we theoretical study the sensing mechanism of a new fluoride chemosensor (E)‐2‐(2‐(dimethylamino)ethyl)‐6‐(4‐hydroxystyryl)‐1H‐benzo[de]‐isoquinoline‐1,3(2H)‐dione (the abbreviation is NIM ). Based on density functional theory and time‐dependent density functional theory methods, the fluoride anion response mechanism has been confirmed via constructing potential energy curve. The exothermal deprotonation process along with the intermolecular hydrogen bond O–H···F reveals the uniqueness of detecting F^?. After capturing hydrogen proton forming NIM‐A anion configuration, a new absorption peak around 655 nm appears in dimethyl sulfoxide solvent. In addition, the emission of NIM can be quenched when adding F^? has been also confirmed. Due to the twisted intramolecular charge transfer character NIM‐A‐S ₁ form, we further verify the experimental phenomenon. The theoretical electronic spectra (vertical excitation energies and fluorescence peak) reproduced previous experimental results (ACS Appl. Mater. Interfaces 2014, 6, 7996), which not only reveals the rationality of our theoretical level used in this work but also confirms the correctness of geometrical attribution. In view of the excitation process, the strong intramolecular charge transfer process of S₀ → S₁ transition explain the redshift of absorption peak for NIM with the addition of fluoride anion. This work presents a straightforward sensing mechanism (deprotonation process) of fluoride anion for the novel NIM chemosensor.     

A nearly zero temperature gradient furnace system for high pressure multi-anvil experiments

A new furnace system with an almost zero temperature gradient throughout the sample area was designed for multi-anvil high pressure experiments. Test experiments of the new design were performed using 18/11 and 25/15 cell assemblies at 4?GPa, 1400°C and 1500°C, respectively. The temperature field within the sample capsules appeared to be very homogenous as indicated by Mg₂Si₂O₆–MgCaSi₂O₆ two-pyroxene thermometry, by direct temperature measurements using two thermocouples within the same assembly, and by distribution of solid and liquid phases in the sample capsule. The temperature gradient is estimated to be <2.4°C/mm over an area of 4?×?5?mm² within the furnace. It is significantly lower than standard multi-anvil experiments with straight or stepped furnace systems, which are at the levels of 20–200°C/mm.     

Frequency and intensity readouts of micro-wave electric field using Rydberg atoms with Doppler effects

A scheme of electric-field measurement of micro-waves is proposed in Rydberg atoms with Doppler effects. A cascade-type electromagnetically-induced-transparency (EIT) system is disturbed by a perturbative field coupling a metastable transition. The original dark state splits and two EIT window appear with a central absorption peak. When a micro-wave (MW) field couples the Rydberg transition, the central absorption peak is divided into two. The frequency splitting of two central peaks is proportional to the MW field intensity, which can be used to probe MW electric field strength. This frequency-readout method based on a double-dark state system increases the probe sensitivity nearly by a factor of 7, compared with that of the single-dark state case. At room temperature, Doppler effects can enhance the absorption spectrum, moreover, its peak value varies linearly with the MW field strength. This can also serve to measure MW electric field strength. Numerical results show that the latter intensity-readout method after Doppler averaging improves the probe sensitivity by a factor of 10 with respect to the case without Doppler effects.     

Mathematical Modeling and Simulation of Antibubble Dynamics

In this study, we propose a mathematical model and perform numerical simulations for the antibubble dynamics. An antibubble is a droplet of liquid surrounded by a thin film of a lighter liquid, which is also in a heavier surrounding fluid. The model is based on a phase-field method using a conservative Allen-Cahn equation with a space-time dependent Lagrange multiplier and a modified Navier-Stokes equation. In this model, the inner fluid, middle fluid and outer fluid locate in specific diffusive layer regions according to specific phase filed (order parameter) values. If we represent the antibubble with conventional binary or ternary phase-field models, then it is difficult to have stable thin film. However, the proposed approach can prevent nonphysical breakup of fluid film during the simulation. Various numerical tests are performed to verify the efficiency of the proposed model.     

The generalized quaternion matrix equation AXB+CX⋆D=E

In this paper, we discuss the generalized quaternion matrix equation AXB+CX^⋆D=E, where X^⋆ is one of X, X^*, the η-conjugate or the η-conjugate transpose of X with η∈{i,j,k}. Two new real representations of a generalized quaternion matrix are proposed. By using this method, the criteria for the existence and uniqueness of solutions to the mentioned matrix equation as well as the existence of X=± X^⋆ solutions to the generalized quaternion matrix equation AXB+CXD=E are derived in a unified way.     

The structure and the potential energy function of AlSO(C_S,X~2A″)

By using the B3P86/aug-cc-pvtz method,the accurate equilibrium geometry of the AlSO(CS,X2A″) molecule has been calculated and compared with available theoretical values.The obtained results show that the AlSO molecule has a most stable structure with bond lengths of R OAl = 0.1864 nm,R OS = 0.1623 nm,R AlS = 0.2450 nm,together with a dissociation energy of 13.88 eV.The possible electronic states and their reasonable dissociation limits for the ground state of the AlSO molecule were determined based on the principle of atomic and molecular reaction statics.The analytic potential energy function of the AlSO molecule was derived by the many-body expansion theory and the contour lines were constructed for the first time,which show the internal information of the AlSO molecule,including the equilibrium structure and stable point.The analysis demonstrates that the obtained potential energy function of AlSO is reasonable and successful and the present investigations provide important insights for further study on molecular reaction dynamics.     

Incoherent one beam recording in LiNbO3

We find a way to record and retrieve images in a photorefractive LiNbO₃ crystal using a single white light source instead of a coherent light source. According to the experimental results, we think this recording is not due to the recording of fanning gratings, but a variation of refractive index responding to the non-uniform illumination. We have also simulated the recording using the band transport model taking into account the photovoltaic effect. The simulation result agrees with the experimental results.     

NO dissociation pathways on Rh(1 0 0), (1 1 0), and (1 1 1) surfaces: A comparative density functional theory study

The chemisorption and dissociation pathways of NO on the Rh(1 0 0), (1 1 0), and (1 1 1) surfaces are studied by the plane-wave density functional theory (DFT) with CASTEP program. In addition, the electronic and geometrical effects that affect the NO dissociation reactions have been investigated in detail. The calculation results are presented as following: The effective activation energies of the best NO dissociation pathways on the Rh(1 0 0), the Rh(1 1 0), and the Rh(1 1 1) are 0.63, 0.66 and 1.77 eV, respectively. The activity of the Rh planes for NO dissociation is in the order of Rh(1 0 0) ≈ Rh(1 1 0) > Rh(1 1 1). The low dissociation barrier for Rh(1 0 0) and Rh(1 1 0) is associated with the existence of a lying-down NO structure which acts as a precursor for dissociation. By Mulliken population analysis and structure analysis, both electronic and geometrical effects are found to affect the NO dissociation reactions, but the geometrical effect exceed the electronic. The energy decomposition scheme has been used to provide further insight into the NO dissociation reactions. Based on the calculations, the interaction energy between N and O in the transition state on the Rh(1 1 1) is found much larger than that on the Rh(1 0 0) and the Rh(1 1 0). The major differences of should originate from the variation of the bonding competition effect.     

Pragmatical generalized synchronization of chaotic systems with uncertain parameters by adaptive control

A new kind of generalized synchronization of two chaotic systems with uncertain parameters is proposed. Based on a pragmatical asymptotical stability theorem and an assumption of equal probability for ergodic initial conditions, an adaptive control law is derived so that it can be proved strictly that the common null solution of error dynamics and of parameter dynamics is actually asymptotically stable, i.e. these two identical systems are in generalized synchronization and the estimated parameters approach the uncertain values. It is called pragmatical generalized synchronization. Finally, two numerical examples are studied for two Quantum-CNN oscillator chaotic systems to show the effectiveness of the proposed generalized synchronization strategy with a double Duffing chaotic system as a goal system.