Computational Study of Dynamic Susceptibility and Phase-Matching Angle by Two-Photon Entangled Generation.

Two-photon entangled generation is used to produce an entangled photon source which is a key and core element concerning the technology applications of quantum computing, quantum communication, and quantum precision measurement. In this work, we have deduced the formulas of dynamic susceptibility and phase-matching angle of two-photon entangled generation in nonlinear optical crystals. The formulas are employed to compute the susceptibilities and phase-matching angles of these optical processes for uniaxial and biaxial crystals. The susceptibility magnitude and phase-matching condition of two-photon entangled generation affect the performance of the source. The calculated results by these formulas are employed to study properties and estimate the performance of an entangled photon source. In this way, we discuss the phase matching among waves and working wavelength in an entangled source that affects the efficiency of satellite communication with the ground during the day and night.

Ba4GeSb2Se11: An Infrared Nonlinear Optical Crystal with a V-Shaped Se32- Group Possessing a Large Contribution to the SHG Response.

The quaternary selenide Ba4GeSb2Se11 was prepared by a high-temperature solid state reaction method. Ba4GeSb2Se11 crystallizes in an acentric orthorhombic space group Cmc21 with the lattice constants a = 9.370(11) Å, b = 25.850(0) Å, and c = 8.798(10) Å. The compound is composed of a [SbSe3]3- trigonal pyramid, [GeSbSe5]3- dimers, V-shaped Se32-, and the adjacent Ba2+ ions. It has indirect band gap of 1.35 eV and exhibits a second harmonic generation intensity of about 0.2 times that of the benchmark compound AgGaS2 at the same particle size. Interestingly, theoretical analyses show that the central Se atom of Se32- has the largest contribution (8.1%) to d31 compared to that of other Se atoms, which may be due to its easy swing in the a-axis direction.

Total hip arthroplasty by direct anterior approach in the lateral position for the treatment of ankylosed hips.

OBJECTIVE: To investigate the clinical efficacy of total hip arthroplasty (THA) via the direct anterior approach (DAA) for the treatment of hip ankylosis in the lateral position. METHODS: A retrospective analysis was performed on the clinical data of 24 patients (39 hips) who underwent THA via the DAA in the lateral position for the treatment of hip ankylosis between January 2016 and December 2018. We performed bilateral THA for fifteen patients and unilateral THA for nine patients. Operation time, intraoperative blood loss, length of incisions, straight leg-raising time, length of postoperative hospital stay, operation-related complication, prosthesis position, radiological outcomes, postoperative pain relief (evaluated by VAS) and functional rehabilitation [evaluated by Harris hip score and range of motion (ROM)] were analyzed to determine clinical efficacy. These clinical data were compared and statistically analyzed with the clinical data of another 23 patients (28 hips) who underwent THA via the posterolateral approach (PLA) for the treatment of hip ankylosis in the lateral position. RESULTS: Follow-up was performed at 12-15 months. The incision length in the DAA group and the PLA group was (11.12 ± 1.69 vs. 14.36 ± 3.42) cm, the intraoperative blood loss was (371.25 ± 120.55 vs. 396.80 ± 101.21) ml, the operation time was (122.47 ± 25.40 vs. 138.47 ± 24.45) min, the postoperative hospital stay was (9.59 ± 4.62 vs. 12.08 ± 3.58) days, and the straight leg elevation time was (9.20 ± 2.12 vs. 12.34 ± 3.25) days, respectively. The prosthesis of the two groups was in a good position: The average angle of cup anteversion in the DAA group and the PLA group was (10.76 ± 2.84 vs. 15.36 ± 3.42)°, and the average angle of cup abduction in the DAA group and the PLA group was (40.00 ± 3.45 vs. 41.21 ± 2.85)° (P > 0.05). The VAS score, ROM and Harris score at different follow-up time points were significantly improved in the two groups compared with those before surgery. In the first 3 months after surgery, the VAS score, ROM and Harris score of the DAA group were significantly better than those of the PLA group (P < 0.05), but with the extension of the follow-up time, there was no significant difference in the above indicators between the two groups (P > 0.05). One case of greater trochanteric fracture occurred in the DAA group. Two cases of hip posterior dislocations occurred in the PLA group, and no dislocations occurred after manual closed reduction and hip fixation in bed for 1 month to the last follow-up. No complications such as infection, deep vein thrombosis, fat embolism, prosthesis loosening, limb length inequality or joint dislocation were reported. CONCLUSION: THA via the DAA for the treatment of hip ankylosis in the lateral position was safe and effective and had the advantage of reduced trauma, quicker recovery of hip function, lower incidence of postoperative dislocation and ability to expose the acetabulum fully and fit the prosthesis properly, providing satisfactory clinical efficacy.

Ba10In6Zn7S26- nZnS: An Inorganic Composite System with Interface Phase-Matching Tuned for High-Performance Infrared Nonlinear Optical Materials.

Mid- and far-infrared nonlinear optical (MFIR NLO) materials are important in modern laser technologies. However, it is very challenging to develop materials that can achieve a subtle balance between the key requirements, such as large NLO response, high laser-induced damage threshold (LIDT), wide IR transparency, and phase-matching. In this work, a new wide IR transparency (0.38-15.3 µm) NLO crystal Ba10In6Zn7S26 (SS26) is synthesized. Further, its composite system Ba10In6Zn7S26- nZnS is synthesized by eutectic reaction. In particular, Ba10In6Zn7S26-14ZnS (SS40) shows excellent balanced NLO performance that includes a large band gap of 3.05 eV, high LIDT (13.3 × AgGaS2), large second harmonic generation (SHG) response (2.1 × AgGaS2 at 2050 nm, 5.2 × KDP at 1064 nm), and wide optical transmission window (0.37-15.4 µm). Importantly, the phase-matching condition is realized for SS40 by interfaces formed between the crystal face (112) of matrix SS26 and the crystal face (111) of reinforcement cubic ZnS by topological chemical reaction, and the NLO performance can be tuned by different concentrations of ZnS. First-principles simulations are employed to study NLO properties of SS26 and the interfaces. This work demonstrates that SS40 is a promising MFIR NLO material, and tuning components of the composite material system is a useful way to develop new MFIR NLO materials with excellent comprehensive performance.

Theoretical Evaluation of Terahertz Sources Generated From SnGa4 Q7 (Q=S, Se) as Infrared Nonlinear Optical Materials.

We theoretically evaluated the integrated knowledge that contributes to conversion efficiency, including the phonon, photon, and electron properties of infrared nonlinear optical materials such as SnGa4 Q7 (Q=S, Se), which are terahertz (THz) sources. Specifically, we developed a new formula to calculate the susceptibility of the difference frequency generation (DFG) optical process. By evaluating the characteristics of the materials themselves in the THz region, we found that a larger nonlinear susceptibility or a large figure of merit resulted in a large efficiency of the THz source by comparing the findings of SnGa4 Se7 and SnGa4 S7 under the same experimental conditions; furthermore, THz absorption was found to reduce the efficiency of the THz source for the two SnGa4 Q7 (Q=S, Se) materials. The efficiency of the THz source also depended on the experimental conditions. A large crystal size, strong pump intensity, and small THz wavelength resulted in better efficiency of the THz source based on the DFG process. The efficiency was found to be a comprehensive index to evaluate the THz source based on the DFG process.

Syntheses, characterization, and optical properties of ternary Ba-Sn-S system compounds: acentric Ba7Sn5S15, centric BaSn2S5, and centric Ba6Sn7S20.

Three new ternary Ba-Sn-S system compounds, acentric Ba(7)Sn(5)S(15), centric BaSn(2)S(5), and centric Ba(6)Sn(7)S(20) have been designed and synthesized by a conventional high-temperature solid-state reaction method using the evacuated silica tubes. The crystal structure of Ba(7)Sn(5)S(15) shows the coexistence of a SnS(4) tetrahedral and a Sn(2)S(3) trigonal bipyramid. Importantly, the larger dipole moment of the [Sn(2)S(3)](2-) trigonal bipyramid group and the polarity enhancement of the bipyramidal arrangements result in a strong SHG effect at 2.05 µm, which is 10 times of the SHG intensity of the benchmark AgGaS(2) with the particle size of 30-46 µm and twice as much as that with the particle size of 150-212 µm. Evidently, the acentric Ba(7)Sn(5)S(15) is a novel IR NLO crystal material with a wide mid-IR window and a strong SHG effect, which is the first reported among the Ba-Sn-S ternary system. Moreover, Ba(7)Sn(5)S(15) can achieve type-I phase-matching that can be used for practical applications. In the centric BaSn(2)S(5,) all Sn atoms are coordinated by five S atoms to form novel SnS(5) trigonal bipyramid polyhedrons. In the other centric Ba(6)Sn(7)S(20), there is the coexistence of the two coordination patterns with a SnS(5) trigonal bipyramid and SnS(4) tetrahedral polyhedrons, featuring a special crystal structure in the Ba-Sn-S system.

Theoretical study of the proton transfer wires influence on the one- and two-photon absorption properties of green fluorescent protein chromophore.

The excited-state proton transfer (ESPT) via proton transfer wires in green fluorescent protein (GFP) plays an important role on the spectroscopic of GFP. In this work, we use the proton transfer wires and the chromophore complex to simulate the tautomer structures of neutral state and the intermediate state in wt-GFP. And we employ the time-dependent density functional theory combined with the sum-over-states method to calculate the one- and two-photon absorption properties of these complexes in GFP. We obtain the large stokes shift from 383 nm to 500 nm in GFP when simulating the ESPT process by these isomerous H-bonding complexes. We find that the TPA spectrum of the H-bonding complex of the intermediate state agrees more with experimental measurement than that of the H-bonding complex of the neutral state. The TPA spectrum of GFP might be mainly dominated by the structure which is similar to the H-bonding complex of intermediate state. Further, we simulate another kind of complex which possess short-strong hydrogen bonds in proton transfer wires, and find that TPA properties of these complexes are much stronger than that of the complexes with the long distance proton wires from GFP.

Discovery of a novel oral type â CDK8 inhibitor against acute myeloid leukemia.

CDK8 plays a key role in acute myeloid leukemia, colorectal cancer and other cancers. Here, a total of 54 compounds were designed and synthesized. Among them, the most potent one compound 43 (3-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide), a novel CDK8 Ⅰ inhibitor, showed strong inhibitory activity against CDK8 (IC50 = 51.9 nM), good kinase selectivity, good anti AML cell proliferation activity (molm-13 GC50 = 1.57 ± 0.59 µM) and low toxicity in vivo (acute toxicity: 2000 mg/kg). Further mechanistic studies revealed that this compound could target CDK8 and then phosphorylate STAT-1 and STAT-5 thereby inhibiting of AML cell proliferation. In addition, compound 43 showed relatively good bioavailability (F = 28.00%) and could inhibit the growth of AML tumors in a dose-dependent manner in vivo. This study facilitates the further development of more potent CDK8 inhibitors for the treatment of the AML.

Syntheses and magnetic properties study of isostructural BiM2BP2O10 (M = Co, Ni) containing a quasi-1D linear chain structure.

We present here the structures and magnetism of two quasi-1D linear chain compounds of BiM(2)BP(2)O(10) (M = Co, Ni), which were synthesized by traditional solid-state reactions for the first time. Two title compounds crystallize in the monoclinic system with space group P2(1)/c and feature novel 3D structures with a linear chain structure of {MO(6)}(n) further connected by [BP(2)O(10)](7-) anionic groups. The results of magnetic property measurements evidence the antiferromagnetic properties of both compounds in low magnetic field and a field-dependent metamagnetic transition from the antiferromagnetic to ferromagnetic ground state of the BiCo(2)BP(2)O(10) complex.

Nonlinear optical properties of carbon nitride nanotubes.

The second order polarizabilities (ß) of the C(3)N(4) NT systems were investigated in this study. The ß values of end groups substituted C(3)N(4) NTs were calculated to find their most favorable paradigm for nonlinear optical design. It was found that their electric dipole transitions are only allowed along the tube axis direction and the position of terminal groups has a great effect on NLO properties of substituted C(3)N(4) NTs. The obtained results provide us details to understand the relation between the structure and nonlinear optical properties. The results indicate that the second-order polarizabilities originate from charge transfer from a donor (-NH(2)) to an acceptor (-O(2)N) and the electron density redistribution in heptazine units. We employ a one-dimensional two-state model to analyze the nature of the second-order polarizabilities of studied materials. The frequency-dependent second-order polarizabilities were also calculated. The second-order polarizability of the O(2)N-C(3)N(4)-NH(2) NT is 2.51 × 10(-27) esu when the input photon energy is 2.232 eV, which is much larger (about two orders of magnitude) than static second-order polarizability (2.54 × 10(-29)).

Complex proximal femoral fracture in a young patient followed up for 3 years: A case report.

BACKGROUND: Ipsilateral femoral neck and intertrochanteric fractures in young patients are extremely rare, and there is no reference for fracture classification and treatment options. CASE SUMMARY: We report a 27-year-old male patient who sustained ipsilateral femoral neck and intertrochanteric fractures and was treated with a proximal femoral locking compression plate (PFLCP). The literature on these fractures was also reviewed. At the last follow-up three years after surgery, the patient had no obvious pain in the hip, and the range of motion in the hip joint was slightly limited, but met the normal life and work needs. There were no complications such as necrosis of the femoral head. CONCLUSION: The PFLCP can be used to treat these complex proximal femoral fractures, and selection should be based on the patient's specific fractures.

Syntheses and characterization of new mid-infrared transparency compounds: centric Ba2BiGaS5 and acentric Ba2BiInS5.

Two new mid-infrared transparency compounds, centric Ba(2)BiGaS(5) (1) and acentric Ba(2)BiInS(5) (2), were synthesized from a high-temperature solid-state reaction in evacuated closed silica tubes. Their crystal structures were determined by a single crystal X-ray diffraction method at 293 K. The results of crystal structure solution indicate that compound 1 crystallizes in the centrosymmetric space group Pnma with trans- (1)(∞)[BiGaS(5)](4-) chain structure, while compound 2 crystallizes in the noncentrosymmetric polar space group Cmc2(1) with cis- (1)(∞)[BiInS(5)](4-) chain structure. Two types of lone-pair electrons alignment fashions within (1)(∞)[BiMS(5)](4-) chains result in destructive (for 1) or constructive (for 2) dipole moments, as illustrated in the crystal structures and the partial electron density maps based on the first-principles electronic structure computations. Powder second-harmonic generation (SHG) experiments with a 2.05 µm pumping laser show that the SHG efficiency of the polar compound 2 is approximately 0.8 times that of KTiOPO(4) (KTP) reference. Furthermore, SHG signal intensity measurements using different size particles of powder samples indicate that compound 2 can also achieve type I phase-matching, which makes the compound promising for practical applications.

Syntheses, crystal and electronic structures, and characterizations of quaternary antiferromagnetic sulfides: Ba2MFeS5 (M = Sb, Bi).

Two new quaternary sulfides, Ba(2)SbFeS(5) and Ba(2)BiFeS(5), were synthesized by using a conventional high-temperature solid-state reaction method in closed silica tubes at 1123 K. The two compounds both crystallize in the orthorhombic space group Pnma with a = 12.128(6) Å, b = 8.852(4) Å, c = 8.917(4) Å, and Z = 4 for Ba(2)SbFeS(5) and a = 12.121(5) Å, b = 8.913(4) Å, c = 8.837(4) Å, and Z = 4 for Ba(2)BiFeS(5). The crystal structure unit can be viewed as an infinite one-dimensional edge-shared MS(5) (M = Sb, Bi) tetragonal-pyramid chain with FeS(4) tetrahedra alternately arranged on two sides of the MS(5) polyhedral chain via edge-sharing (so the chain can also be written as (1)(∞)[MFeS(5)](4-)). Interestingly, the compounds have the structural type of a Ba(3)FeS(5) high-pressure phase considering one Ba(2+) is replaced by one Sb(3+)/Bi(3+), with Fe(4+) reduced to Fe(3+) for in order to maintain the electroneutrality of the system. As a result, the isolated iron ions in Ba(3)FeS(5) are bridged by intermediate MS polyhedra in Ba(2)MFeS(5) (M = Sb, Bi) compounds and form the (1)(∞)[MFeS(5)](4-) chain structure. This atom substitution of Ba(2+) by one Sb(3+)/Bi(3+) leads to a magnetic transition from paramagnetic Ba(3)FeS(5) to antiferromagnetic Ba(2)MFeS(5), resulting from an electron-exchange interaction of the iron ions between inter- or intrachains. Magnetic property measurements indicate that the two compounds are both antiferromagnetic materials with Néel temperatures of 13 and 35 K for Ba(2)SbFeS(5) and Ba(2)BiFeS(5), respectively. First-principles electronic structure calculations based on density functional theory show that the two compounds are both indirect-band semiconductors with band gaps of 0.93 and 1.22 eV for Ba(2)SbFeS(5) and Ba(2)BiFeS(5), respectively.

First-principles study of ZnO cluster-decorated carbon nanotubes.

We have investigated the structural, electronic and carbon monoxide (CO) detection properties of the ZnO cluster-decorated single-walled carbon nanotubes (SWCNTs) by using density functional theory (DFT). The stable structures of hybrid ZnO/SWCNT materials are that the ZnO cluster plane is perpendicular to the surface of SWCNTs with the Zn atoms towards the SWCNTs (Zn atom above axial C-C bond or above the C atom). For the ZnO cluster-decorated semiconducting SWCNTs, the SWCNTs present p-type characteristics which may lead to the decrease of conductance upon illumination with ultraviolet (UV) light. The CO can be adsorbed on the hybrid ZnO/SWCNT materials due to the charge transfer between them. Compared with isolated ZnO clusters or bare SWCNTs, the ZnO/SWCNT network would have excellent CO detection ability due to their suitable adsorption energy and conductivity.

A strong second-harmonic generation material Cd4BiO(BO3)3 originating from 3-chromophore asymmetric structures.

In this communication, the novel nonlinear optical crystal material Cd(4)BiO(BO(3))(3) with 3-chromophore asymmetric structures of CdO(n), BiO(6), and BO(3) groups has been prepared by a flux method, and the single crystal structure has been determined with the space group Cm. It is the largest NLO coefficient for Cd(4)BiO(BO(3))(3) among borate systems, and the strong NLO response originates from cooperation effects of the 3-chromophore asymmetric structures composed of the polar displacement of d(10) Cd(2+) ion, stereochemically active lone pair of Bi(3+), and pi-delocalization of BO(3). These evidence are provided in view of evaluations of calculated density of states and electron-density difference maps. The experimental measurements show that the features of a large SHG effect, phase-match, and high thermal stability will be favorable in industrial production and applications for Cd(4)BiO(BO(3))(3).

BaM(BS(3))S (M = Sb, Bi): two new thioborate compounds with one-dimensional polymeric chain structure.

Two new quaternary thioborate compounds with strongly one-dimensional growth, BaSb(BS(3))S and BaBi(BS(3))S, have been synthesized using the conventional solid state reaction method in closed tubes at 1100 K. The single crystal X-ray diffraction analysis has shown that compound BaSb(BS(3))S crystallizes in space group Pnma of the orthorhombic system with unit cell parameters of a = 9.6898(15) A, b = 6.2293(13) A, c = 11.670(2) A, V = 704.4(2) A(3), and Z = 4, while compound BaBi(BS(3))S crystallizes in space group C2/m with unit cell parameters of a = 14.9890(17) A, b = 6.2457(6) A, c = 7.5591(9) A, beta = 101.604(5) degrees , V = 693.19(13) A(3), and Z = 4. The two compounds both crystallize in the structure of infinite one-dimensional chains with [BS(3)](3-) trigonal plane coordination alternately bridged by [MS(3)](3-) (M = Sb, Bi) trigonal pyramids through sharing two sulfur atoms along the crystallographic b axis. First-principles electronic structure calculations performed with the density functional theory (DFT) method show that the calculated band gaps of BaSb(BS(3))S and BaBi(BS(3))S are 2.29 and 2.16 eV, respectively, which are in good agreement with the experimental values estimated from UV-vis absorption spectra using the Kubelka-Munk equation, and the observed absorption peak is assigned as charge transfers from S-3p states to Sb-5p (Bi6p) states.

KMBP2O8 (M = Sr, Ba): a new kind of noncentrosymmetry borophosphate with the three-dimensional diamond-like framework.

Two new isotypic anhydrous borophosphates, KMBP(2)O(8) (M = Sr, Ba), have been prepared under high temperature solution growth (HTSG). Investigation of single-crystal X-ray diffraction shows that they crystallize in noncentrosymmetric space group I42d with the following lattice parameters: a = 7.1095(18), c = 13.882(5)A for KSrBP(2)O(8) and a = 7.202(2), c = 14.300(6)A for KBaBP(2)O(8). The fundamental building block (FBB) of title borophosphates with B:P ratio = 1:2 is 12square:<12square> (symbol square represents BO(4) and PO(4) tetrahedra). The FBBs are further interlocked together to form the final 3D diamond-like architecture. Second-harmonic generation (SHG) on powder samples has been measured using Kurtz and Perry technique, which indicates that they are phase-matchable materials, and their SHG coefficients are measured to be about 1/5 (for KSrBP(2)O(8)) and 1/3 (for KBaBP(2)O(8)) times as large as that of KDP.

Caesium europium(III) polyphosphate, CsEu(PO(3))(4).

Caesium europium polyphosphate, CsEu(PO(3))(4), was synthesized by a high-temperature solution reaction. Its structure is charaterized by a three-dimensional framework made up of double PO(4) spiral chains and EuO(8) and CsO(11) polyhedra.

One-stage reconstruction of complex soft tissue defects in the hands using multidigit, chimeric, lateral arm, perforator flaps.

PURPOSE: To describe our experience using microsurgically fabricated, multilobed, chimeric, lateral arm (LA) flaps to reconstruct hand injuries with complex, multidigit, soft tissue defects and to evaluate the morbidity and esthetic and functional outcomes of the donor sites. METHODS: We performed a single center, retrospective analysis of 21 patients with hand wounds treated from October 2013 to February 2016. All patients underwent reconstruction using multilobed, chimeric, free, LA flaps. A self-reported questionnaire was used to assess donor site morbidity and satisfaction with the esthetic and overall functional result. Outcome measures were the Disabilities of the Arm, Shoulder and Hand (DASH) score, static 2-point discrimination score, and visual analogue scale. RESULTS: The study included 21 patients (20 males and 1 female), with an average age of 32.14 years (range 18-45 years), who sustained traumatic injuries in road traffic accidents (n = 2) or industrial devices (n = 19). The average DASH score was 28.25 ±â€¯2.3, the average 2-PD score was 7.20 ±â€¯1.30, and the average visual analogue scale (VAS) was 0.38 ±â€¯0.40. All 21 patients had sensory disorders at the donor site. Postoperative donor site complications comprised wound dehiscence (n = 1) and hematoma (n = 3). The patient-rated satisfaction score for the donor site was 5.40 ±â€¯0.90, and 70% of the patients would undergo the same surgery again. CONCLUSION: Microsurgical fabrication of multilobed, chimeric, LA flaps can exhibit sensory recovery and minimal pain but may cause hematoma and sensory disorders at the donor site. The flaps are a viable alternative for the reconstruction of complex, multidigit, soft tissue defects of the hands.

An ortho-rhom-bic polymorph of cerium(III) ultraphosphate, CeP(5)O(14).

Cerium(III) ultraphosphate, CeP(5)O(14), was synthesized by a high-temperature solution reaction between CeO(2) and NH(4)H(2)PO(4) in a Ce-P molar ratio of 1:12. Colourless crystals of the ortho-rhom-bic polymorph were obtained by cooling the melt of the mixture. The structure contains (P(5)O(14))(3-) anionic ribbons linked by distorted CeO(8) polyhedra.