Comprehensive effect of increased calcium content in coal on the selenium emission from coal-fired power plants: Combined laboratory and field experiments.

Coal combustion is the major contributor to global toxic selenium (Se) emissions. Inorganic elements in coals significantly affect Se partitioning during combustion. This work confirmed that the calcium (Ca) in ash had a stronger relationship with Se retention at 1300 °C than other major elements. Ca oxide chemically reacted with gaseous Se, and its sintering densification slightly affected Se adsorption capacities (44.45 -1840.71→35.17 -1540.15 mg/kg) at 300 - 1300 °C. Therefore, Ca in coals was identified as having potential for hindering gaseous Se emissions, and coals with increased Ca contents (2.74→5.19 wt%) were used in a 350 MW unit. The decreased Se mass distribution (3.54%→2.63%) in flue gas at air preheater inlet (320 -362 °C) confirmed the effectiveness of increased Ca content on gaseous Se emission reduction. More gaseous Se further condensed and was chemically adsorbed by fly ash when passed through an electrostatic precipitator, resulting in a significant increase in the Se content of fly ash. Additionally, the corresponding Se leaching ratio decreased from 4.88 - 35.74% to 1.87 - 26.31%, indicating enhanced stability of Se enriched in fly ash. This research confirmed the feasibility and environmental safety of sequestration of gaseous Se from flue gas to fly ash by increasing the Ca content in coals.

Using Auricular Cartilage-fascia Composite Tissue Free Grafting Technique to Improve Cartilage Survival Outcomes.

OBJECTIVES: Auricular cartilage graft has a wide range of applications in plastic and reconstructive surgery. However, there is still a risk of absorption of the grafts over time. Intrinsic postauricular fascia (IPF) with a rich vascular network may play an important role in the nutrition and repair of auricular cartilage. This study aimed to investigate the effect of IPF on the survival viability of free auricular cartilage grafts. METHODS: 24 auricular cartilages were obtained from 6 New Zealand white rabbits which were divided into the cartilage-fascia composite graft group (FC group, n=12) and the cartilage without fascia group (C group, n=12). Two groups of cartilage were implanted into each side of the subcutaneous pocket of the rabbit's dorsum. The rabbits were sacrificed after 3 months and all cartilage grafts were obtained. Macroscopic observation, histopathological staining, and biomechanical testing were performed on all specimens. RESULTS: There were significant differences between the 2 groups regarding proliferating chondrocytes, apoptotic chondrocytes, vascularization, and matrix collagen. Compared to the auricular cartilage grafts without fascia, the auricular cartilage-fascia composite grafts had more neovascularization, proliferative chondrocytes, and type II collagen, with a homogeneous cartilage matrix and no obvious areas of heterogeneous staining. Young's modulus and ultimate tensile strength of cartilage were reduced in both groups compared to pretransplantation, but the composite graft group was superior to the fascia-free group. CONCLUSIONS: Auricular cartilage-fascial composite tissue free graft could improve cartilage survival outcomes with higher viability and mechanical properties.

3D-CT measurements of facial symmetry in severe CFM patients: A comparative study between mandibular ascending ramus distraction osteogenesis and bone grafting.

This study aims to compare the effects of mandibular distraction osteogenesis (MDO) and bone grafting on the facial symmetry of children with Pruzansky-Kaban type IIB and III craniofacial microsomia (CFM). Medical records and three-dimensional computed tomography (3D-CT) data of CFM patients who had primarily undergone MDO and bone grafting were collected. A retrospective analysis of pre-and post-operative 3D imaging data was conducted to compare the improvement rate in facial symmetry between the two groups based on occlusal cant, affected/unaffected ramus height ratio and chin point deviation. The data were tested for normality using the Shapiro-Wilk test. When the data followed a normal distribution, a paired sample t-test was employed for the comparison between preoperative and postoperative data. When the data did not follow a normal distribution, the Wilcoxon signed-rank test for paired samples was used for preoperative and postoperative comparison. The study included 18 children with type IIB and III CFM, 11 in the MDO group and 7 in the bone grafting group. In the MDO group, postoperative Gn-FH and Gn-Cor distances increased significantly, whereas the postoperative Gn-Mid distance decreased significantly. Occlusal cant decreased significantly and ramus height affected/unaffected ratio increased significantly after MDO. In the bone graft group, there was no statistically significant difference in the postoperative ratios of chin deviation, occlusal cant, and ramus height affected/unaffected compared to the preoperative values. Compared to bone grafting, MDO can significantly enhance ramus height ratio, level occlusal plane, and centralize the chin point among patients with CFM. Furthermore, MDO achieves superior enhancements in facial symmetry.

Modeling of arsenic migration and emission characteristics in coal-fired power plants.

After coal combustion, the minerals present in fly ash can adsorb arsenic (As) during flue gas cooling and reduce As emissions. However, a quantitative description of this adsorption behavior is lacking. Herein, the As adsorption characteristics of minerals (Al/Ca/Fe/K/Mg/Na/Si) were investigated, and a model was developed to predict As content in fly ash. Lab-scale experiments and density functional theory calculations were performed to obtain mineral As adsorption potential. Then, the model was established using lab-scale experimental data for 11 individual coals. The model was validated using lab-scale data from ten blended coals and demonstrated acceptable performance, with prediction errors of 2.83-11.45 %. The model was applied to a 350 MW coal-fired power plant (CFPP) with five blended coals, and As concentration in the flue gas was predicted from a mass balance perspective. The experimental and predicted As contents in fly ash were 11.92-16.15 and 9.61-12.55 µg/g, respectively, with a prediction error of 17.39-22.29 %, and those in flue gas were 11.52-16.58 and 5.37-34.04 µg/Nm3. Finally, As distribution in the CFPP was explored: 0.74-1.51 % in bottom ash, 74.05-82.70 % in electrostatic precipitator ash, 0.53-1.19 % in wet flue gas desulfurization liquid, and 0.13-0.73 % in flue gas at the stack inlet.

Analysis of Obstructive Sleep Apnoea in Craniofacial Microsomia Based on Polysomnography.

OBJECTIVE: This study aimed to investigate the prevalence of obstructive sleep apnoea (OSA) in patients with craniofacial microsomia (CFM) through polysomnography (PSG) and the relationship with the severity of CFM. METHODS: This study reviewed patients of CFM with pre-operative PSG data between January 2005 and September 2023. Patients were grouped according to the Pruzansky-Kaban classification. OSA was diagnosed and severity was assessed by the obstructive apnea-hypopnea index. The Pediatric Sleep Questionnaire was used to investigate OSA-related signs and symptoms. The χ 2 test and Fisher's exact test were used to compare between groups. Univariate logistic regression was used to identify risk factors associated with OSA. A p-value less than 0.05 was considered statistically significant. RESULTS: A total of 121 patients with CFM were included in the study with 3 bilateral and 118 unilateral patients. In total, 86 patients (71.07%) were diagnosed with OSA. The prevalence of OSA in type IIa, type IIb and type III was 72.97%, 78.33%, and 47.62%. There was no statistically significant difference in the prevalence of OSA between type IIa and type IIb (p > .05). The difference in the prevalence of OSA between type III and type II was statistically significant (p < .05). Snoring was the most common symptom among the patients of CFM with OSA. CONCLUSIONS: Patients with CFM have a higher incidence of OSA based on PSG in type II and type III patients. The incidence of OSA did not correlate positively with the severity of CFM, with type III patients having certain particularities.

A Novel Method for one-Stage Repair of the lip Vermilion Defects in Progressive Hemifacial Atrophy.

BACKGROUND: Progressive hemifacial atrophy often causes lip vermilion defects in patients. In this study, we described a one-stage repair method for lip defects in progressive hemifacial atrophy using a lip vermilion mucosal flap or combined dermal fat flap graft. PATIENTS AND METHODS: Patients diagnosed with progressive hemifacial atrophy with lip vermilion defects from 2010 to 2022 were included in this study. Based on the severity and location of the patient's lip defect, a lip vermilion mucosal flap was designed and transferred to the lip defect or combined with a hip dermal fat flap for one-stage repair of the lip morphology. Lip morphology and function of patients were followed up after surgery. RESULTS: A total of 22 patients were enrolled in this study, including 15 patients with lip defects on the upper lip alone and 7 patients with both upper and lower lip defects. Follow-up six months to two years postoperatively, all patients recovered uneventfully without complications. The repaired lips of the patient had a full and symmetrical morphology with no visible scarring. Two patients experienced transient dysesthesia of the lips postoperatively and both returned to normal after three months. All patients had good lip closure with normal dietary and speech function. CONCLUSIONS: The method we described for repairing lip defects in progressive hemifacial atrophy can achieve satisfactory aesthetic and functional lip results. The distinct advantage of this approach is that the patients undergo only one-stage operation and it can be used to repair both upper and lower lip defects.

Condylar resorption post mandibular distraction osteogenesis in craniofacial microsomia: A retrospective study.

The aim of this study was to investigate the characteristics of condylar resorption in craniofacial microsomia (CFM) patients following mandibular distraction osteogenesis (MDO). Patients with unilateral type-IIa and type-IIb CFM, who had completed MDO and mandibular distractor extraction (MDE), were recruited. The height and volume of the condyle were measured on three-dimension models created by the analysis of computed tomography (CT) data. Normality analysis was performed using the Shapiro-Wilk test. Data for the affected and unaffected sides were compared using the paired t-test or Wilcoxon signed-rank test. Data for both type-IIa and type-IIb CFM were compared using the independent-samples t-test or Mann-Whitney U test. The Pearson or Spearman correlation was used to determine the correlations of condylar resorption rate with related measurements. In total, 48 type-IIa and 48 type-IIb CFM patients were included. The condylar resorption rate in type-IIa CFM (0.35 ± 0.32) was significantly associated with the height of the condyle (r = 0.776, p < 0.001) and distraction distance (r = 0.447, p = 0.001), while the condylar resorption rate in type-IIb CFM (0.49 ± 0.46) was significantly associated with the height of the condyle (r = 0.924, p < 0.001). However, there was no significant difference in condylar resorption rate between type-IIa and type-IIb CFM (p = 0.075). In addition to occlusal changes, no other negative symptoms of the TMJ were observed with condylar resorption. Condylar resorption was evident in CFM patients following mandibular distraction osteogenesis, and the condylar resorption rate showed a relationship with distraction distance and condylar height.

Reducing CO/NO and absorbing heavy metals in self-sustained smouldering of high-moisture sludge by regulating inert media with low-cost natural zeolite.

Smouldering is a low-energy, low-cost, effective treatment technology for sludge with high moisture. However, combustible gas and pollution in the flue gas limit the low-cost operation. This work proposes a novel method to in-situ reduce gas emissions (CO, NO, VOCs) and absorb heavy metals by regulating inert media with low-cost natural zeolite in self-sustained smouldering of sludge, and the effect of natural zeolite blending ratio on the performance is deeply investigated by fixed-bed and smouldering experiments. Fixed-bed experiments show that adding natural zeolite contributes to the sludge reaction owning to the confined catalysis with porous structure, as observed by the more rapid oxygen consumption, lower CO/NO concentrations. Moreover, smouldering experiments demonstrate that the endothermic dehydroxylation and dehydroxylation processes of the pure natural zeolite decreases the smouldering temperature and the propagation velocity, reduces the pyrolysis layer, but adding natural zeolite significantly reduces the concentrations of CO/NO/VOCs in the flue gas. Furthermore, higher heavy element content in the post-reaction natural zeolite is observed, indicating that the inorganic minerals in natural zeolite can effectively absorb the heavy elements. Taking reaction intensity, CO/NO/VOCs reduction and heavy element absorption into account, adding a small amount of natural zeolite (Sand: Natural-zeolite = 2.90:0.10) may be reasonable with obtaining good performance. Finally, the organic components in condensable liquids of the smouldering flue gas are deeply analyzed, and the main components is 36.7% for amides and 23.41% for nitrogen-containing heterocyclic compounds. This work can provide a possible pathway and useful information for the low-cost application of the sludge smouldring technology.

Respiratory outcome of mandibular distraction osteogenesis on obstructive sleep apnea in craniofacial microsomia: A retrospective study.

This study aimed to evaluate the effect of mandibular distraction osteogenesis (MDO) on respiratory function in CFM patients with obstructive sleep apnea (OSA) according to polysomnography (PSG). This study retrospectively analyzed patients with CFM who underwent PSG before surgery and after completion of mandible distraction. Patients who met the inclusion criteria were selected. The Pediatric Sleep Questionnaire (PSQ) was used to assess patients' signs and symptoms related to OSA. The obstructive apnea-hypopnea index (OAHI) and lowest oxygen saturation (LSaO2) were imported into SPSS version 26.0. The Wilcoxon signed-rank test was used to assess the differences in PSG before and after MDO. Other data were described using descriptive statistics. A P-value less than 0.05 was considered statistically significant. A total of 25 unilateral CFM patients were included in this study. Most patients (72%) had mild OSA; moderate and severe OSA were 12% and 16%, respectively. Snoring (52%) was the most common symptom among these patients. After completion of mandibular distraction, snoring and other OSA-related symptoms were significantly improved. Twelve patients had normalized PSG and the severity of OSA improved significantly in 3 patients. The total effective rate of MDO for OSA was 60%. The statistical results showed that OAHI (P = 0.045) decreased and LSaO2 (P = 0.009) increased significantly compared to preoperative values. MDO can improve OSA-related symptoms in CFM patients. In addition, respiratory function was improved in most patients after MDO, based on PSG. CFM patients, especially those with OSA, can benefit from MDO.

Morphologic Changes of the Temporomandibular Joint in Pruzansky-Kaban Type IIa Hemifacial Microsomia Postmandibular Distraction Osteogenesis.

OBJECTIVE: Mandibular distraction osteogenesis (MDO) is a powerful tool for the correction of hemifacial microsomia (HFM). The temporomandibular joint (TMJ) is the focus of attention in the diagnosis and treatment of HFM. This observational retrospective cross-sectional study aimed to investigate morphologic changes in TMJ post-MDO in type IIa HFM. METHODS: We recruited 48 patients with unilateral type IIa HFM who had completed MDO and mandibular distractor extraction (MDE). Data relating to the length, distance, angle, and volume of the TMJ were measured on 3-dimension models created by the analysis of computed tomography data. Normality analysis was performed by using the Shapiro-Wilk test. Data were compared with the paired t test and Wilcoxon signed-ranks test. RESULTS: The spaces between the affected condyle and the affected glenoid fossa before MDO were all significantly larger than before MDE (P<0.05). The breadth of the affected glenoid fossa before MDO was significantly longer than before MDE (P<0.001). The height of the affected condyle before MDO was significantly longer than before MDE (P<0.001). The volume of the affected condyle before MDO was significantly larger than before MDE (P<0.001). The ratio between the volume of the affected condyle and unaffected condyle before MDO was 0.20±0.13. The ratio between the volume of the affected condyle before MDE and MDO was 0.65±0.32. The resorption rate of the affected condyle post-MDO was 0.35±0.32. CONCLUSION: Herein, we characterized anatomic changes of the TMJ in type- IIa HFM post-MDO. Condylar resorption and the compression of space between the condyle and the glenoid fossa on the affected side were 2 typical manifestations. Our findings enhanced the understanding of the application of MDO on HFM.

Experimental investigation on self-sustained smouldering of food-processing sludge with extremely high moisture content: From laboratory-scale to pilot-scale volumetric scale-up.

Although smouldering of solid waste with high moisture has shown strong promise in laboratory studies, there are fewer reports about the larger-scale device and continuous operation. This work studies a self-sustaining smouldering treatment of food-processing sludge (FPS) with extremely high moisture (over 85 %) in laboratory- and pilot-scale devices. Results from laboratory-scale experiments show that adding auxiliary fuel is necessary to maintain FPS self-sustaining smouldering, Sand: FPS: Sawdust = 25:5:1 is a reasonable mixing ratio. Then, the self-sustaining smouldering is volumetrically scaled up to the pilot-scale. The smouldering asynchrony in the feedstock is observed due to the non-uniform air flux. Compared to the laboratory-scale, the pilot-scale device presents a similar temperature level but a higher smouldering velocity. Furthermore, a continuous process in the pilot-scale device is successfully performed, and the flue gas concentrations are measured: 15.0 âˆ¼ 16.5 % for O2, 4000 âˆ¼ 5500 ppm for CO, 155 âˆ¼ 195 ppm for NOx, 210 âˆ¼ 250 ppm for VOCs, 55 âˆ¼ 70 ppm for SO2, 0.0138 âˆ¼ 0.0317 ngTEQ/m3 (at 11 % O2) for dioxin. These studied results can provide useful information for continuous, low-energy solid waste treatment.

Multimodal echocardiography in the diagnosis of masses localized to the proximal portions of pulmonary arteries.

Proximal pulmonary artery masses are exceedingly rare, and their diagnosis and therapy are important and challenging for clinicians. This study reviews our experience exploring the value of a combination of transthoracic echocardiography and contrast echocardiography for the differential diagnosis of proximal pulmonary artery masses. Between January 2018 and June 2021, 44 patients diagnosed with a mass attached to the major pulmonary artery and straddling the bilateral pulmonary arteries or pulmonary valve on transthoracic echocardiography were referred to this study. Contrast echocardiography was performed in 17 patients. Masses were diagnosed based on their site of attachment, shape, size, mobility, hemodynamic consequences on transthoracic echocardiography, and tissue perfusion on contrast echocardiographic perfusion imaging. Pathological data were collected from medical records and analyzed. The most frequent location of proximal pulmonary artery masses was the major pulmonary artery trunk. Twelve patients underwent complete mass resection, whereas nine patients underwent percutaneous pulmonary artery biopsy puncture and had a pathological diagnosis. Another 24 patients were confirmed with the validation methods. Contrast echocardiography has good sensitivity and specificity for differentiating thrombi from pulmonary artery sarcomas (PAS). The mass types were distributed as follows: thrombi (19, 43%), PAS (15, 34%), metastatic tumors (6, 14%), vegetations (3, 7%), and primary benign lesions (1, 2%). The majority of proximal pulmonary artery masses were thrombi or PAS. A combination of transthoracic echocardiography and contrast echocardiography offers advantages in the early identification of proximal pulmonary masses and provides clinically important information about the characteristics of masses, especially for differentiating thrombi from PAS.

Comparative study of inhibition mechanisms of structurally different flavonoid compounds on α-glucosidase and synergistic effect with acarbose.

Flavonoid compounds have anti-diabetic activity, which can control blood glucose levels by inhibiting α-glucosidase activity. In this paper, the inhibition mechanisms between four flavonoid compounds and α-glucosidase were studied by multispectroscopic methods and molecular docking. The results showed that the inhibitory activities of flavonoid compounds were higher than that of acarbose, and the sequence of inhibition effect was scutellarein > nepetin > apigenin > hispidulin > acarbose. Also, the synergistic effects of flavonoid compounds combined with acarbose on inhibiting α-glucosidase activity were observed. The fluorescence results showed that flavonoid compounds combined with α-glucosidase to form a stable complex. And the spectral analysis indicated that the microenvironmental and secondary structure of α-glucosidase were changed. The present study demonstrated that the molecular structure of flavonoid compounds played an important role in the inhibition process, namely, scutellarein with more hydroxyl groups on the A-ring might serve as the most effective α-glucosidase inhibitor.

Deep insight into the effect of NaCl/HCl/SO2/CO2 in simulated flue gas on gas-phase arsenic adsorption over mineral oxide sorbents.

Coal combustion is one of the major pathways by which arsenic enters the ecological environment. An effective method to control arsenic emissions in-furnace is to transform the arsenic from a vapour to fly ash particles using mineral sorbents. However, flue gas components have a significant effect on gas-phase arsenic adsorption, which limits the industrial application of mineral sorbents. In this paper, the effect mechanism of flue gas components (NaCl/HCl/SO2/CO2) on gas-phase arsenic adsorption over different mineral oxide sorbents was investigated. The results demonstrate that the order of arsenic adsorption is CaO > MgO/Fe2O3> NaCl > Al2O3 > SiO2. NaCl promotes the arsenic adsorption of CaO above 800 °C, and the arsenic removal efficiency of CaO with 5 % NaCl is 52.51 % at 900 °C. NaCl inhibits the arsenic adsorption of MgO and Fe2O3, and promotes arsenic adsorption by Al2O3 and SiO2. Acid gases inhibit arsenic adsorption by the sorbents and the order of the inhibition intensity of acid gases at 700 °C is HCl > SO2 > CO2. The active sites (CaO, FeO, or AlO bonds) in the sorbents are the main reaction sites for arsenic adsorption, and captured arsenic is in the form of AsO21- and AsO43-.

Experimental and DFT studies on the characteristics of PbO/PbCl2 adsorption by Si/Al- based sorbents in the simulated flue gas.

Mineral oxides are effective in-furnace sorbents used to control lead (Pb) emissions in flue gas at high temperatures. In this paper, the PbO/PbCl2 adsorption characteristics of sorbents were investigated via experimental and density functional theory (DFT) methods. The results show that Si/Al-based compounds can chemically adsorb Pb, and the adsorption is related to the Si-O and Al-O bonds in the sorbents. Exposed Si and O atoms on SiO2 surfaces and exposed Al and O atoms on Al2O3 surfaces are the active sites for Pb adsorption, and PbO is easier to remove than PbCl2. Pb adsorption is promoted in a mixture of SiO2 and Al2O3. Doping Si atoms into Al2O3(100) promotes PbO adsorption, and doped three-coordinate Si atoms have a more obvious promotion effect than doped two-coordinate Si atoms. Doping Al atoms into SiO2(001) has no obvious effect on PbO adsorption. The effect of temperature on Pb adsorption was studied by thermodynamic analysis. The Gibbs free energy difference for PbO adsorption on SiO2(001) increases from -373.04-32.42 kJ/mol as the temperature increases from 300 to 1800 K. High-temperature calcination changes the bond length and bond angle of the system, affecting the stabilities of atomic configurations and decreasing the Pb adsorption capacity.

Altered Effective Connectivity of Bilateral Hippocampus in Type 2 Diabetes Mellitus.

Patients with type 2 diabetes mellitus (T2DM) experience cognitive deficits but the underlying pathophysiologic mechanisms are not known. We therefore applied Granger causality analysis of resting-state functional magnetic resonance imaging to study the effective connectivity (EC) of the hippocampus in patients with T2DM. Eighty six patients with T2DM and 84 matched healthy controls (HC) were recruited. The directional EC between anatomically defined seeds in left hippocampus (LHIP) and right hippocampus (RHIP) and other brain regions was compared between T2DM and HC and Pearson correlation analysis was performed to determine whether alterations in EC were related to clinical characteristics of diabetes. Compared with HC, patients with T2DM had altered EC between LHIP and RHIP and the default mode network (DMN), occipital cortex and cerebellum. In addition, for LHIP only duration of diabetes positively correlated with decreased inflow from right postcentral gyrus and right parietal lobe, glycosylated hemoglobin (HbA1c) negatively correlated with decreased inflow from right thalamus (r = -0.255, p = 0.018) and Montreal Cognitive Assessment (MoCA) negatively correlated with decreased inflow from left inferior parietal lobe (r = -0.206, p = 0.05). The altered EC between hippocampus and DMN is interpreted to be related to cognitive deficits in patients with T2DM particularly affecting memory and learning.

Effects of Nanoparticle Size and Radiation Energy on Copper-Cysteamine Nanoparticles for X-ray Induced Photodynamic Therapy.

The Copper-cysteamine (Cu-Cy) nanoparticle is a novel sensitizer with a potential to increase the effectiveness of radiation therapy for cancer treatment. In this work, the effect of nanoparticle size and the energy of X-rays on the effectiveness of radiation therapy are investigated. The effect of the particle size on their performance is very complicated. The nanoparticles with an average size of 300 nm have the most intense photoluminescence, the nanoparticles with the average size of 100 nm have the most reactive oxygen species production upon X-ray irradiation, while the nanoparticles with the average size of 40 nm have the best outcome in the tumor suppression in mice upon X-ray irradiation. For energy, 90 kVp radiation resulted in smaller tumor sizes than 250 kVp or 350 kVp radiation energies. Overall, knowledge of the effect of nanoparticle size and radiation energy on radiation therapy outcomes could be useful for future applications of Cu-Cy nanoparticles.

Theoretical studies on the energy structures and optical properties of copper cysteamine - a novel sensitizer.

Copper cysteamine (Cu-Cy) is a new type of photosensitizer, which can be activated not only by ultraviolet light, but also by X-rays, microwaves and ultrasound to generate reactive oxygen species for treating cancer and infection diseases. Moreover, copper cysteamine has a strong luminescence, which can be used for both therapeutics and imaging. In addition, it can also be used for solid state lighting, radiation detection and sensing. However, its electronic structures, and particularly its excited states, are not yet clear. Here, we present a computational study aiming to determine the nature of the excited states involved in the photophysical processes that lead to the luminescence of this compound. This study has been conducted using density functional theory (DFT), using both hybrid functionals and time-dependent DFT. It is found that both absorption and emission involve the replacement of an electron among the 3d and 4s orbitals of one or the other of the two types of Cu atoms found in the system. Our computed results compared well with the experimental absorption and emission results. These results are very helpful for the understanding of the experimental observations.