Shorter Recovery Time Research Articles

Minimally invasive cardiac surgery in patients with heart disease: Integrative review

Objective: This review aimed to analyze and synthesize evidence regarding the efficacy and safety of minimally invasive cardiac surgery (MICS) compared to traditional surgical approaches. Methods: A search was conducted in major scientific databases, following specific inclusion and exclusion criteria, allowing for data extraction and analysis to identify patterns and trends related to MICS. Results: Findings revealed that MICS is associated with lower incidence of postoperative complications, shorter recovery time, reduced postoperative pain, and shorter hospital stay compared to traditional surgery. Moreover, MICS has shown to be safe, effective, and capable of providing satisfactory outcomes, contributing to improved surgical outcomes and quality of life for patients undergoing cardiac procedures. Conclusion: MICS is considered an effective and feasible technique with benefits such as shorter stay in the intensive care unit (ICU) and hospital, reduced surgical trauma, pain, and better postoperative recovery, thereby enhancing patient quality of life.

Pd and Pd-B modified g-CN monolayer as innovative sensor and scavenger for CO, NO2, C2H2 and C2H4: A DFT study

The prompt detection of toxic gases like CO, NO2, C2H2, and C2H4 is crucial for both environmental preservation and industrial safety. In this work, we investigate the adsorption behavior and sensing performance of these four gases on both intrinsic g-CN and g-CN modified with single Pd atom and Pd-B pair, denoted as Pd-g-CN and Pd-B-g-CN, respectively, utilizing the first-principles calculations. The results indicate that the introduction of Pd atom and Pd-B pair significantly enhances the adsorption effect of g-CN monolayer toward these gases, with adsorption energies ranging from − 0.44 eV to − 1.43 eV. Furthermore, all adsorptions are identified as chemisorption, with the adsorption strength following the order of NO2 > CO > C2H4 > C2H2. Additionally, the adsorption of NO2, C2H2, and C2H4 induces notable changes in the work function of Pd-g-CN and Pd-B-g-CN, as well as approximately a 20-time increase in the bandgap of Pd-g-CN. Moreover, the Pd-g-CN and Pd-B-g-CN monolayers exhibit reasonable recovery times for C2H2 and C2H4, measured as 0.04 s and 6.40 μs at 298 K, respectively. Furthermore, NO2 can be rapidly desorbed from the Pd-B-g-CN surface at 398 K, with a short recovery time of 8.17 s. Therefore, the Pd-g-CN and Pd-B-g-CN monolayers can be regarded as potential gas-sensitive materials for the detection of C2H2 and C2H4 at room temperature, respectively. These research findings provide robust theoretical support for the design of novel gas sensors and efficient toxic gas adsorbents.

Seismic design of concrete structures for damage control

Recent earthquakes have demonstrated that code-conforming modern (i.e. post-1970s) reinforced concrete (RC) buildings can satisfy life safety performance objectives. However, the accumulated earthquake damage in these modern buildings raised concerns about their performance in future events, contributing to widespread demolition and long-term closure of damaged buildings. The economic and environmental impacts associated with the demolition and long-term closure of modern buildings led to societal demands for improved design procedures to limit damage and shorten recovery time after earthquakes. To address societal demands, this study proposes a damage-control-oriented seismic design approach that targets functional recovery by ensuring structural component demands do not exceed the damage-control limit state (DLS) under design-level events. Herein, DLS is defined as the post-earthquake state beyond which the strength and deformation capacity of a structural component is compromised, and its performance in a future event cannot be relied upon without safety-critical repair. This study proposes a methodology to determine component deformation limits for the design of structures for damage control. Using the developed methodology, we propose component rotation limits for RC beams, columns, and walls. The seismic performance and capability of buildings designed using the proposed design approach to satisfy recovery-based performance objectives is demonstrated through nonlinear response history and recovery analyses (using the ATC-138 methodology) of four archetype frame buildings, designed per New Zealand standards to different beam deformation limits. The analyses show that building codes can achieve functional recovery using the proposed component deformation limits without the need for sophisticated recovery analyses.

Gas sensitivity of PECVD β-Ga2O3 films with large active surface

The gas-sensitive properties of Ga2O3 films, first synthesized by plasma-enhanced chemical vapor deposition (PECVD), with respect to gaseous species of environmental and industrial interest were investigated in detail. The addition of some N2 during the PECVD process made it possible to reduce the inherent high resistance of Ga2O3 material and increase its gas sensitivity. The PECVD-Ga2O3 films demonstrated high responses to H2, O2 and NH3 with maximum response temperatures of 600 °C, 700 °C and 350 °C, correspondingly. The responses of Ga2O3 films to 1 vol % of H2, 40 vol % of O2 and 1 vol % of NH3 at these temperatures were 400.73 %, 480.22 % and 335.35 %, correspondingly. The short response and recovery times of 7.6 s and 31.0 s have been achieved under H2 exposure. A plausible mechanism of the sensory effect of the PECVD-Ga2O3 films was suggested. Thus, the PECVD synthesized Ga2O3 films demonstrate a large potential for the development of high-speed performance H2 and O2 sensors working at high temperatures.

High-strength, anti-fatigue, cellulose nanofiber reinforced polyvinyl alcohol based ionic conductive hydrogels for flexible strain/pressure sensors and triboelectric nanogenerators

Ionic conductive hydrogels (ICHs) have attracted great attention because of their excellent biocompatibility and structural similarity with biological tissues. However, it is still a huge challenge to prepare a high strength, conductivity and durability hydrogel-based flexible sensor with dual network structure through a simple and environmentally friendly method. In this work, a simple one-pot cycle freezing thawing method was proposed to prepare ICHs by dissolving polyvinyl alcohol (PVA) and ferric chloride (FeCl3) in cellulose nanofiber (CNF) aqueous dispersion. A dual cross-linked network was established in hydrogel through the hydrogen bonds and coordination bonds among PVA, CNF, and FeCl3. This structure endows the as-prepared hydrogel with high sensitivity (pressure sensitivity coefficient (S) = 5.326 in the pressure range of 0–5 kPa), wide response range (4511 kPa), excellent durability (over 3000 cycles), short response time (83 ms) and recovery time (117 ms), which can accurately detect various human activities in real time. Furthermore, the triboelectric nano-generator (TENG) made from PVA@CNF-FeCl3 hydrogel can not only supply power for commercial capacitors and LED lamps, but also be used as a self-powered sensor to detect human motion. This work provides a new approach for the development of the next generation of flexible wearable electronic devices.

Effectiveness of Intraperitoneal Bupivacaine in General Anesthesia for Laparoscopic Appendectomy

<p><strong>Introduction:</strong> Appendicitis is an inflammation of vermiform appendix organ. It is a medical emergency case and one of the most common acute abdominal cases. The removal of acute appendix with minimally invasive surgery, laparoscopic procedure, is associated with shortened recovery time and length of stay in hospital, reduced risk of postoperative wound infections, also improved cosmetic outcomes. Anesthesia procedure for laparoscopic in Indonesia is usually performed under general anesthesia (GA) which has effective and safe form of sedation. One local anesthesia agent that often used in laparoscopic procedure is bupivacaine. Studies have shown that intraperitoneal bupivacaine as analgesia after laparoscopy can reduce postoperative pain, such as visceral pain associated with tissue injury and the stretching of nerve endings in the peritoneal cavity, parietal pain related to the incisional trauma at the port sites, and shoulder pain referred by stretching of the diaphragm.</p><p><strong>Case report: </strong>Mr. TA, 27 years old, his lower right abdomen hurt and he was diagnosed with acute appendicitis ASA II. Patients performed with laparoscopic procedure under general anesthesia. Fentanyl 2 mcg/kg, propofol 2 mg/kg, rocuronium 0.6 mg/kg, and sevoflurane 1 MAC, 50% FiO<sub>2</sub> : 50% water, 4 lpm flow were administered. After 90 minutes of surgery, 40 cc of 0.5% intraperitoneal bupivacaine was administered. Patient was assessed for the NRS score within 30 minutes after laparoscopic procedure. The NRS score was 0.</p><p><strong>Conclusion:</strong> It has been reported a patient underwent laparoscopic appendicitis procedure received intraperitoneal bupivacaine as a postoperative analgesia which provided quicker recovery and good improvement of pain control without any significant negative consequences.</p>

Immediate Ansa cervicalis-to-recurrent laryngeal nerve low-tension anastomosis: A new technique for phonation recovery and bilateral anastomoses to avoid tracheotomy

ObjectiveThis case series study investigated the outcomes of an innovative approach, ansa cervicalis nerve (ACN)-to-recurrent laryngeal nerve (RLN) low-tension anastomosis. MethodsPatients who received laryngeal nerve anastomosis between May 2015 and September 2021 at the facility were enrolled. The inclusion criteria were patients with RLN dissection and anastomosis immediately during thyroid surgery. Exclusion criteria were cases with anastomosis other than cervical loop-RLN anastomosis or pronunciation recovery time > 6 months. Patients admitted before January 2020 were assigned to group A which underwent the conventional tension-free anastomosis, and patients admitted after January 2020 were group B and underwent the innovative low-tension anastomosis (Dong's method). ResultsA total of 13 patients were included, 11 patients received unilateral surgery, and 2 underwent bilateral surgery. For patients who underwent unilateral anastomosis, group B had a significantly higher percentage of normal pronunciation via GRBAS scale (83.3 % vs. 0 %, p = 0.015) and voice handicap index (66.7 % vs. 0 %, p = 0.002), and shorter recovery time in pronunciation (median: 1-day vs. 4 months, p = 0.001) than those in group A after surgery. ConclusionsACNs-to-RLN low-tension anastomosis with a laryngeal segment ≤1 cm (Dong's method) significantly improves postoperative pronunciation and recovery time. The results provide clinicians with a new strategy for ACN -to-RLN anastomosis during thyroid surgery.

Adsorption behavior of gas molecules on B and Mo co-doped graphitic carbon nitride: A first-principles study

Adsorption mechanism studies of toxic gases (CH2O, SO2, NH3, CO, NO, and NO2) on pristine, one B-atom and Mo-atom (1B/Mo) and two B-atom and Mo-atom (2B/Mo) co-doped g-C3N4 were investigated based on the density functional theory. It is shown that gases adsorbed on the 1B(2B)/Mo-g-C3N4 surface exhibit a variety of bandgap types such as magnetic half-metal, magnetic metal, and magnetic semiconductor, and the magnetic properties change considerably. The partial density of states suggests strong hybridization between gas molecules with Mo-4d (B1-2p and B2-2p) and C-2p (N-2p). NH3 gas adsorbed on the 1B(2B)/Mo-g-C3N4 surface acts as a donor and the remaining five gas molecules act as acceptors. CH2O gas adsorbed on 1B/Mo-g-C3N4 has suitable adsorption energy, large charge transfer, short recovery time, and large conductivity change. Therefore 1B/Mo-g-C3N4 can be used as a good sensor to detect CH2O. Lower sensitivity, long recovery times, or insignificant conductivity changes make 1B/Mo-g-C3N4 unsuitable for the detection of CO, NO, NH3, and SO2 gases. However, 1B/Mo-g-C3N4 can be used as a one-time detection for NO2 gas. The recovery time of gases adsorbed on the surface of 2B/Mo-g-C3N4 ranges from 1.93 × 1020 h to 6.43 × 1068 h. However, the large adsorption energies (−2.12 eV to −4.99 eV), the high sensitivity, and the high electrical conductivity allow the use of 2B/Mo-g-C3N4 as a disposable assay for gas molecules.

How to Penetrate the Wall of an Unintentionally Deployed Wallstent in the External Carotid Artery for Stenting of an Internal Carotid Artery Lesion

AbstractCarotid artery stenting is increasingly performed among patients with proper indications for carotid artery revascularization. It has a low complication rate with a short recovery time. In this case, we report a new complication due to unintended stent deployment in the external carotid artery covering the ostium of the internal carotid artery requiring penetration and stenting of the deployed Wallstent wall to advance the second stent in the proper position in the internal carotid artery.

Superior room temperature ammonia gas sensing of copper selenide nanoflowers

Facile wet chemical synthesis was utilized to synthesize nanoflowers of copper selenide (CuSe) that exhibited exceptional room temperature ammonia (NH3) gas sensing capability. Observations of surface morphology revealed the presence of petal-like structures arranged in a flower-like pattern. The layered materials have been analyzed for their crystalline structure, phase, composition, and band gap by utilizing X-ray diffraction, Transmission Electron Microscopy, Raman spectroscopy, and energy-dispersive X-ray spectroscopy, UV-Vis, respectively. At ambient conditions, CuSe nanoflowers-based sensor demonstrated exceptional sensitivity, reaching up to 79% (200 ppm NH3) with short response and recovery time of 12.9 s and 6.3 s, respectively, at 5 ppm gas concentration. The sensor exhibited rapid response and recovery times, a broad concentration range, long-term stability over extended periods, exceptional specificity towards NH3, and good repeatability owing to its distinct flower-shaped structures assembled in thin layers. Density Functional Theory simulations were conducted to investigate the interactions between NH3 and CuSe. Our findings revealed an increase in the adsorption energy of NH3 on CuSe, indicating a stronger binding affinity. We observed a higher charge transfer from CuSe to NH3, which suggests an increase in conductivity. This increase in conductivity enhances the superior sensing capability observed in the experimental results.

Advanced triethylamine sensor utilizing 3D microspheres of La-doped MoO3: Performance enhancement and mechanism insights

Triethylamine (TEA) as an excellent solvent, polymer inhibitor and preservative often appears in various places in industrial production, but its harm can not be underestimated. For the detection of TEA, molybdenum trioxide (MoO3) is a great gas-sensitive material, but its response and recovery time are long. In addressing improvements to MoO3, the paper introduced a method involving the introduction of the rare earth metal La and further pinpointed an optimal doping concentration strategy. In this paper, three-dimensional (3D) microspheres of La-doped MoO3 with different doping concentrations were synthesized using a facile hydrothermal method. Among these, the sensor based on 1 wt% La-doped MoO3 exhibits the highest gas-sensing response to TEA, with a response value of approximately 30–20 ppm TEA when the temperature is 240 ℃, accompanied by shortened response and recovery times of 10 and 29 s, respectively. Moreover, this doping level demonstrates excellent selectivity, reproducibility and long-term stability. The enhancement of gas-sensing performance is elucidated through the electron depletion layer theory and the increase in oxygen vacancies. Additionally, first-principles density functional theory (DFT) calculation was employed to deeply analyze the adsorption behavior of the MoO3 towards TEA before and after doping. This study provides valuable insights into the development of high-performance TEA sensors.

Optimal maintenance policy considering imperfect switching for a multi‐state warm standby system

AbstractA novel maintenance policy for a two‐component warm standby system with multiple standby states is presented in this paper. Two standby states, that is, cold and warm standby, for components in the system are considered. Components can realize the transition from the cold standby to the warm standby state by periodic switching, intended to shorten recovery time and save system operating costs. Preventive maintenance (PM) and preventive switching (PS) of components are considered. In the PS strategy, the standby component can switch before the operating component fails. In addition, additional standby failure modes based on idle time are studied. Derive the long‐term average cost of the system through the semi‐regenerative process. A numerical example eventually verifies the feasibility of this paper's proposed maintenance and switching strategy.

Association between days for concussion recovery and initial specialty clinic evaluation within 48 hours

BackgroundResearchers have highlighted the importance of early access to concussion care within one week of injury in reducing recovery times. However, a persisting question for concussion researchers is “just how early is important?” The purpose of this study was to examine differences in recovery time as predicted by the number of days elapsed since injury (DSI) to initial evaluation among patients who had access to a specialty concussion clinic within seven days. We hypothesized that DSI group membership, even within seven days, would significantly predict risk of protracted recovery (i.e., beyond 21 days).MethodsIn this archival study, retrospective data were gathered from electronic medical records between September 2020 to March 2022. Records of participants between ages 12–18, those diagnosed with a sports-related concussion based on initial clinic visit diagnosis by a medical provider and those who established care within seven days of injury at a large pediatric specialty concussion clinic were examined. Participants were divided into three DSI groups (patients seen in < 48 h: “acute”, patients seen between 49 h < and < 96 h: “sub-acute”, and patients seen between 97 < and < 168 h: “post-acute”). A general linear model was constructed to examine relationships between relevant concussion factors (e.g., Post Concussion Scale Score, neurodevelopmental history, psychiatric history, concussion history, migraine history, overall VOMS change score, cognitive testing, sex, age, race, and ethnicity) that were either significant in the preliminary analysis or in clinical judgement and recovery time. Adjusted odds ratios (OR) were derived from a binary logistic regression model, in which recovery time was normal (≤ 21 recovery days) or protracted (> 21 recovery days).ResultsA total of 856 participants were eligible. Adolescents in the acute group (M = 15.12, SD = 8.04) had shorter recovery times in days compared to those in the sub-acute (M = 17.98, SD = 10.18) and post-acute (M = 21.12, SD = 10.12; F = 26.00, p < .001) groups. Further, participants in the acute (OR = 4.16) and sub-acute (OR = 1.37) groups who accessed specialty concussion clinics within 48 h were 4 times more likely to have a normal recovery and recovered approximately 6 days faster than the post-acute care group.ConclusionsEarlier concussion care access predicted recovery times and was associated with lower risk for protracted recovery.

Role of nutritional support in nursing practice for improving surgical site wound healing in patients post-surgery with risk of pressure ulcers.

To explore the role of nutritional support in nursing practice on postoperative surgical site wound healing in patients undergoing surgery at risk for pressure ulcers. This study adopted a retrospective experimental design and included a total of 60 patients at risk of pressure ulcers, divided into a nutritional support group and a control group, with 30 people in each group. The nutritional support group implemented specific nutritional support measures after surgery, while the control group received standard postoperative care. Outcome measures included redness and swelling scores, edema scores, anxiety assessments, pain scores, bleeding volume, recovery time and incidence of pressure ulcers. The result indicates that patients who received nutritional support exhibited lower postoperative wound redness and swelling scores compared to the control group (3.11 ± 0.45 vs. 4.85 ± 0.74, p < 0.05). Additionally, the nutritional support group showed significantly lower edema scores (2.75 ± 0.37 vs. 3.53 ± 0.62, p < 0.05). Anxiety levels, as measured by the anxiety assessment scale (SAS), were also lower in the nutritional support group (6.52 ± 1.19 vs. 7.60 ± 1.62, p < 0.05). Moreover, the average healing time was shorter for the nutritional support group (7.27 ± 1.36 days) compared to the control group (9.71 ± 1.84 days, p < 0.05). Postoperative pain scores were lower in the nutritional support group (4.13 ± 0.72 vs. 5.43 ± 0.62, p < 0.05), and patient satisfaction scores were higher (9.42 ± 0.76 vs. 7.25 ± 0.81, p < 0.05). Nutritional support has a positive effect on postoperative wound healing at surgical sites in patients at risk of pressure ulcers in nursing practice. It can significantly reduce redness, swelling, edema, anxiety, and pain scores, reduce bleeding, shorten recovery time, and reduce pressure ulcers. incidence rate.

Extreme drought along the tropic of cancer (Yunnan section) and its impact on vegetation

The frequent occurrence of extreme weather events is one of the future prospects of climate change, and how ecosystems respond to extreme drought is crucial for response to climate change. Taking the extreme drought event in the Tropic of Cancer (Yunnan section) during 2009–2010 as a case study, used the standardized precipitation evapotranspiration index to analyse the impact of extreme drought on enhanced vegetation index (EVI), leaf area index (LAI) and gross primary productivity (GPP), and to analyzed the post extreme drought vegetation recovery status. The results indicate the following: (1) Due to the cumulative effects of drought and vegetation phenology, vegetation growth in the months of March to May in 2010 was more severely affected. (2) Compared to EVI and LAI, GPP is more sensitive to drought and can accurately indicate areas where drought has impacted vegetation. (3) Following an extreme drought event, 70% of the vegetation can recover within 3 months, while 2.87–6.57% of the vegetation will remain unrecovered after 6 months. (4) Cropland and grassland show the strongest response, with longer recovery times, while woodland and shrubland exhibit weaker responses and shorter recovery times. This study provides a reference for the effects of extreme drought on vegetation.

An augmented reality and high-speed optical tracking system for laparoscopic surgery.

While minimally invasive laparoscopic surgery can help reduce blood loss, reduce hospital time, and shorten recovery time compared to open surgery, it has the disadvantages of limited field of view and difficulty in locating subsurface targets. Our proposed solution applies an augmented reality (AR) system to overlay pre-operative images, such as those from magnetic resonance imaging (MRI), onto the target organ in the user's real-world environment. Our system can provide critical information regarding the location of subsurface lesions to guide surgical procedures in real time. An infrared motion tracking camera system was employed to obtain real-time position data of the patient and surgical instruments. To perform hologram registration, fiducial markers were used to track and map virtual coordinates to the real world. In this study, phantom models of each organ were constructed to test the reliability and accuracy of the AR-guided laparoscopic system. Root mean square error (RMSE) was used to evaluate the targeting accuracy of the laparoscopic interventional procedure. Our results demonstrated a registration error of 2.42 ± 0.79 mm and a procedural targeting error of 4.17 ± 1.63 mm using our AR-guided laparoscopic system that will be further refined for potential clinical procedures.

Synthesis and Sensing Response of Magnesium Antimoniate Oxide (MgSb2O6) in the Presence of Propane Atmospheres at Different Operating Voltages.

Nanoparticles of MgSb2O6 were synthesized using a microwave-assisted wet chemistry method, followed by calcination at 700 °C. Their ability to detect different concentrations of propane gas (C3H8) at various operating voltages was evaluated. The material's crystalline phase was identified using X-ray powder diffraction (XRD). The morphology was analyzed by scanning electron microscopy (SEM), finding bar- and polyhedron-type geometries. Through transmission electron microscopy (TEM), we found particle sizes of 8.87-99.85 nm with an average of ~27.63 nm. Employing ultraviolet-visible (UV-Vis) spectroscopy, we found a band gap value of ~3.86 eV. Thick films made with MgSb2O6 powders were exposed to atmospheres containing 150, 300, 400, and 600 ppm of propane gas for dynamic testing. The time-dependent sensitivities were ~61.09, ~88.80, ~97.65, and ~112.81%. In addition, tests were carried out at different operating voltages (5-50 V), finding very short response and recovery times (~57.25 and ~18.45 s, respectively) at 50 V. The excellent dynamic response of the MgSb2O6 is attributed mainly to the synthesis method because it was possible to obtain nanometric-sized particles. Our results show that the trirutile-type oxide MgSb2O6 possesses the ability, efficiency, and thermal stability to be applied as a gas sensor for propane.

High sensitivity of s-triazine based g-C3N4 surface to pollutant gases

Rapid detection of harmful airborne substances caused by daily activities and industrial activity is vital. In the current study, the applicability of s-triazine based g-C3N4 nanosheet as a potential sensor for environmentally dangerous gases, NO, N2O, NO2, SO, SO2, and SO3, was investigated using the density functional theory and non-equilibrium Green's function (NEGF) method. Sulfur-containing gases exhibited stronger interactions with the surface. The obtained adsorption energies are in the range of −0.21 to −1.13 eV, which is associated with charge transfer in the range of −0.09 to −0.29 e. The molecules' overall structures are preserved during the adsorption process. The sensitivity of the surface to the adsorbed molecules was confirmed by analyzing the work function changes and calculating the transmission coefficients using the NEGF approach. All adsorbate species, except SO3, have short recovery times of up to 3.9 s at room temperature, proving the efficiency of this surface as a viable sensor material. Furthermore, by analyzing the humidity impact, the g-C3N4 ability as a sensor in more realistic conditions was also validated. The results indicate that the g-C3N4 surface can be an excellent candidate for toxic gas detection with high selectivity and sensitivity.

Self-driven sensing of acetylene powered by a triboelectric-electromagnetic hybrid generator

A hybrid generator consisting of the direct-current triboelectric nanogenerator (DC-TENG) based on the ternary dielectric triboelectrification effect and the electromagnetic generator (EMG) was designed to provide large output power even at low rotational speeds. At 120 rpm/min, the DC output of the hybrid generator realizes an open-circuit voltage of 3940 V and a short-circuit current of 8 mA, which is capable of powering 1288 light-emitting diodes (LEDs) and a temperature and humidity meter. A ZnO/MXene nanocomposite acetylene sensor has been developed, which can detect trace amounts of acetylene at room temperature. It has a response/recovery speed of 14 s/6 s, a high response of 178%, and long-term stability of more than 30 days for 5 ppm C2H2. In addition, the sensor is highly selective for acetylene, outperforming other gases by more than 100% for the seven characteristic gases in transformer oil. The hybrid generator powered acetylene sensing system was realized to detect the acetylene concentration at room temperature with an excellent response capability, short response recovery time (14 s/9 s), and good linearity and sensitivity.

Removal of caffeine from aqueous and vacuum environments using Si12C12, Si11GeC12, Si11BC12 fullerenes: A DFT and TDDFT studies

Caffeine (CFI) adsorption upon the perfect, boron-doped (Si11BC12 and Si12BC11), and germanium-doped (Si11GeC12 and Si12GeC11) silicon carbide (SiC) fullerenes have been studied to assess the feasibility of caffeine removal from aqueous and vacuum environments by using density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. The adsorption energy and charge transfer of caffeine through its nitrogen atom of the imidazole ring upon the surface of Si12C12 nano-cage is stronger than that of the oxygen atoms of the pyrimidinedione ring with moderate adsorption energy. The theoretical infrared (IR) spectrum shows that the vibrational frequency of CFI changes after interacting with the pure Si12C12 fullerene, and this change is comparable to the experimental data. According to the TDDFT method, Ultraviolet–Visible (UV–Vis) techniques reveal that the optical features of the pure, Si11BC12, Si11GeC12 fullerenes changed after interacting with CFI. The density of state (DOS) analysis confirmed that the caffeine adsorption via imidazole ring with a robust electron hybridization can be remarkably altered the electronic features of Si12C12 fullerene, being too sensitized to the binding of caffeine. The results demonstrate that CFI adsorption on Si12C12 is stronger than on Si11BC12 and Si11GeC12 fullerenes. The presence of a boron (B) atom in the Si11BC12 fullerene improves the dipole moment and optical properties as compared to the Si11GeC12 fullerene. Upon caffeine adsorption, the Si12C12 and Si12BC11 fullerenes could be promising adsorbents for caffeine removal and detection because of the strong interaction, increasing dipole moment, and short recovery time.