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1.
JPRAS Open ; 41: 376-388, 2024 Sep.
Article in English | MEDLINE | ID: mdl-39234570

ABSTRACT

Background: As a chronic inflammatory process, chronic osteomyelitis is caused by bacterial infections that lead to bone destruction. This disease is more common in patients with open fractures and those undergoing multiple surgical procedures after trauma. We aimed to provide a comprehensive overview and critical assessment of the therapeutic efficacy of the anterolateral thigh (ALT) perforator flap in the management of chronic osteomyelitis with dermatologic and soft tissue imperfections localized in the lower extremity. Methods: A retrospective analysis involving a cohort of 16 patients who underwent ALT perforator flap reconstruction for the management of chronic osteomyelitis in the calf region that manifested with integumentary deficiencies was conducted. Results: During the follow-up period spanning from 4 months to 2 years, all 16 patients who underwent ALT perforator flap transplantation exhibited flap viability. Among these cases, 15 patients made a full recovery from the infection and 1 patient had partial survival. Among the 15 cases, 2 patients developed vascular crisis (owing to venous thrombosis during surgical exploration). One patient had a relapse of the disease 1-year post-surgery. The success rate of this surgical method was 15/16, and the surgical complications included flap crisis, flap necrosis, delayed wound healing, and recurrence of infection. Conclusion: The ALT perforator flap, which can cover bone and soft tissues and effectively control infections, can be applied to the treatment of chronic osteomyelitis of the lower limbs with skin defects. Overall, the muscle flap fills the dead space and medullary cavity and skin flap covers the skin defect.

2.
Surgery ; 2024 Sep 10.
Article in English | MEDLINE | ID: mdl-39261238

ABSTRACT

BACKGROUND: The incidence of duodenal adenocarcinoma is increasing, with limited studies on this disease published. This multicenter retrospective study aimed to analyze the clinicopathologic features of duodenal adenocarcinoma and identify prognostic factors for postoperative survival. METHODS: Demographic characteristics, clinicopathologic features, treatment outcomes, and survival of patients with duodenal adenocarcinoma undergoing surgical treatment at 16 Chinese medical centers from 2012 to 2023 were retrospectively analyzed. RESULTS: Among the 2,189 patients with duodenal adenocarcinoma included, 50.07% had extra-ampullary duodenal adenocarcinoma and 49.93% had peri-ampullary duodenal adenocarcinoma. The 1-, 3-, and 5-year overall survival rates for patients who underwent radical surgery were 91.78%, 69.30%, and 55.86%, respectively. The median overall survival was 73 months (range, 64-84), and the median progression-free survival was 64 months (range, 52-76). No differences in survival were observed between the laparotomy and minimally invasive surgery groups (log-rank P = .562); furthermore, no significant between-group differences in operation time, lymph node dissection, postoperative complications, or in-hospital mortality were observed (P > .05). The minimally invasive surgery group experienced less intraoperative blood loss (250 mL vs 100 mL, P < .001), fewer intraoperative blood transfusions (24.97% vs 18.84%, P = .002), and shorter hospital stays (28 days vs 23 days, P < .001). Multivariate Cox regression analysis revealed that advanced age, advanced stage, longer operation time, intraoperative blood transfusion, and postoperative hemorrhage were independent risk factors for poor prognosis. CONCLUSION: Radical surgery was associated with favorable overall survival among patients with duodenal adenocarcinoma, and no difference in survival was observed between patients with extra-ampullary duodenal adenocarcinoma and peri-ampullary duodenal adenocarcinoma. Minimally invasive surgery is a reliable alternative for duodenal adenocarcinoma treatment.

3.
Plast Reconstr Surg Glob Open ; 12(8): e6071, 2024 Aug.
Article in English | MEDLINE | ID: mdl-39185376

ABSTRACT

An 80-year-old female patient was admitted to the hospital due to recurrent lymphedema, ulcers, and lymphorrhea in the right lower limb for 7 years. The physical examination revealed changes after the Charles procedure below the right knee joint plane, with a 7 × 7 cm2 lymphorrhea area in the lower one-third plane of the anterior tibia area. Continuous lymphatic exudation and scattered ulcers could be seen. The dorsal artery of the foot could not be reached due to the thickening and fibrosis of the dorsal skin of the foot. The peripheral blood circulation was favorable. The glycated hemoglobin test revealed that blood sugar was not high and could be controlled. The color Doppler ultrasound of lower limb blood vessels revealed no obvious stenosis of arteries, with normal venous return. In addition, no varicose veins or deep venous thrombosis were observed. Based on these findings, the patient was diagnosed with primary lymphedema combined with lymphorrhea after the Charles procedure, complicated with diabetes. After admission, the patient underwent lymphaticovenous anastomosis on the right lower limb under general anesthesia. During the follow-up of 2 months after surgery, it was found that the lymphorrhea was alleviated, the ulcer basically healed, and the swelling on the right lower limb decreased. At the follow-up of 6 months after surgery, the lymphorrhea was eliminated and the ulcer was healed. There were 1-cm reduction in leg and back circumference and 10% volume reduction. The lymphedema quality-of-life score of this patient was 57 points after surgery.

4.
Plast Reconstr Surg Glob Open ; 12(8): e6091, 2024 Aug.
Article in English | MEDLINE | ID: mdl-39188960

ABSTRACT

A 26-year-old man was admitted to our hospital due to the replantation of the severed right upper arm and right thigh injury 6 days before. The patient received emergency treatment at a local hospital. He underwent amputation and replantation for the right upper arm and right thigh. After surgery, he experienced fever, limb swelling, and wound pain. At the time of admission to our hospital, the patient exhibited stable vital signs. An infection was found at the replanted wound, and the culture results showed Pseudomonas aeruginosa. After admission, the patient underwent symptomatic antiinflammatory treatment. In addition, he received fracture reduction and external fixation with a bracket, radial nerve exploration and release of the upper and lower limb external fixation with a bracket, upper femur osteotomy, and external fixation with a bracket. He also received reconstruction of elbow flexion functions with biceps femoris tendon transplantation; reconstruction of wrist joint fusion, finger extension function, and palm function; removal of the femoral external fixation with a bracket; and tibiofibular osteotomy and leg lengthening surgery. Moreover, the anterior tibial tendon was fixed to correct foot drop deformity, and the external fixation bracket was removed. Owing to these efforts, the patient achieved limb preservation with well-reconstructed functions.

5.
Plast Reconstr Surg Glob Open ; 12(7): e5978, 2024 Jul.
Article in English | MEDLINE | ID: mdl-39015361

ABSTRACT

A 50-year-old man was admitted to the hospital with a chief complaint of long-standing cold-induced numbness in the fingers for more than a year, accompanied by persistent hand pain and fingertip ulceration for 3 months. On physical examination, radial and ulnar artery pulsation was absent in both limbs, and pale skin color, low skin temperature, and limited finger range of motion were noted. Gangrene was detected in the fingertips of the left index and middle fingers, and the right middle and ring fingers. The patient was diagnosed with bilateral arterial occlusion and vibration white finger. Upon admission, the patient underwent an intervention surgery on the right side. Subsequently, transplantation of the descending branches of the left and right lateral femoral circumflex arteries was performed to restore blood flow in the bilateral radial arteries. Additionally, debridement was conducted without shortening after the surgical procedure, the patient received anticoagulation, anti-inflammatory, and symptomatic treatment. The bilateral finger skin temperature increased by 3 °C postoperatively, and the accompanying pain and numbness were alleviated. The wound healed 1 month after surgery, and no recurrence of pain or ulcer was reported during the 1-year follow-up period. Eventually, his hand function recovered, without any impact on the vascular donor site.

6.
Exp Ther Med ; 28(1): 291, 2024 Jul.
Article in English | MEDLINE | ID: mdl-38827471

ABSTRACT

The Ilizarov technology was proposed by Former Soviet orthopedic physician Ilizarov. It is a medical method to reconstruct missing tissues. Ilizarov technology combined with soft tissue stretching technology is of great significance in the treatment of common orthopedic problems like bone defects, finger absence, joint contracture and joint stiffness following thermal-crush injuries of the hand. In the present study a 25-year-old male patient sought for limb salvage treatment 1 month after sustaining thermal-crush injuries of the right hand and forearm. The patient had been treated by another hospital with multiple procedures of debridement, and recommended for forearm amputation. The patient was diagnosed with: i) Postoperative infection of thermal-crush injuries of the right hand and right forearm; ii) comminuted open fractures of the proximal and distal phalanges of the right thumb; iii) osteomyelitis; iv) palm skin defects with exposed tendons; and v) skin defects of the opisthenar and the forearm. After a series of treatments including debridement, removal of necrotic tissue, tissue transplantation, skin pedicle, bone lengthening, external shaping, tissue release, joint fusion, traction and rehabilitation exercises, the patient recovered some hand function. Overall, thermal-crush injuries of the hand are severe, complicated combined injuries composed of both heat burn and compression injury and their treatment is challenging. Overall, microsurgery combined with Ilizarov technology can effectively reconstruct the function of complex thermal-crush injuries of the hand.

7.
J Colloid Interface Sci ; 670: 687-697, 2024 Sep 15.
Article in English | MEDLINE | ID: mdl-38788436

ABSTRACT

Electrocatalytic nitrogen reduction reaction (NRR) is one of the most promising approaches to achieving green and efficient NH3 production. However, the designs of efficient NRR catalysts with high activity and selectivity still are severely hampered by inherent linear scaling relations among the adsorption energies of NRR intermediates. Herein, the properties of ten M3B4 type MBenes have been initially investigated for efficient N2 activation and reduction to NH3via first-principles calculations. We highlight that Cr3B4 MBene possesses remarkable NRR activity with a record-low limiting potential (-0.13 V). Then, this work proposes descriptor-based design principles that can effectively evaluate the catalytic activity of MBenes, which have been further employed to design bimetallic M2M'B4 MBenes. As a result, 5 promising candidates including Ti2YB4, V2YB4, V2MoB4, Nb2YB4, and Nb2CrB4 with excellent NRR performance have been extracted from 20 bimetallic MBenes. Further analysis illuminates that constructing bimetallic MBenes can selectively tune the adsorption strength of NHNH2** and NH2NH2**, and break the linear scaling relations between their adsorption energies, rendering them ideal for NRR. This work not only pioneers the application of MBenes as efficient NRR catalysts but also proposes rational design principles for boosting their catalytic performance.

8.
JPRAS Open ; 40: 245-252, 2024 Jun.
Article in English | MEDLINE | ID: mdl-38694441

ABSTRACT

Background: The fingertip amputation is an amputation type of the finger beyond the proximal nail fold. There is no vein available for anastomoses on the dorsal side of the finger, and the palmar vein of the finger is small and tightly attached to the skin. Therefore, it is relatively difficult to implement surgical anastomoses, which poses challenges to the clinical treatment of fingertip amputations. Case report: A 29-year-old male was admitted to the hospital due to "the amputation of the fingertips of the right index, middle, and ring fingers caused by a heavy object compression 3 h ago". The admission examination revealed that the right index, middle, and ring fingers were completely severed at the 1/2 plane of the nail bed, with irregular sections, severe contusion, and pollution. The X-ray examination showed comminuted fractures of the distal phalanges of the right index, middle, and ring fingers. Based on these findings, the patient was diagnosed with multiple severed fingertips of the right hand (Tamai Zone 1). The patient underwent debridement, vascular exploration, and replantation of the right index, middle, and ring fingertips under emergency general anesthesia. After surgery, anti-inflammatory, spasmolytic, and anticoagulant treatment and regular dressing changes were conducted. The patient did not receive a blood transfusion, and all three fingers survived. The appearance of these fingers was favorable 3 months after surgery, and the flexion and extension of these fingers were normal. Eventually, the patient achieved excellent Chen's hand function scores. Conclusions: To the best of our knowledge, this may be the first successful case regarding the replantation of three fingertips after amputations in Tamai Zone 1 with favorable outcomes. It can be maintained that super microsurgery can be used for the replantation of multiple fingertip amputations.

9.
JPRAS Open ; 38: 201-205, 2023 Dec.
Article in English | MEDLINE | ID: mdl-37929061

ABSTRACT

Retrieval of four finger injury at proximal stump amputation with segmental injury along with soft tissue defect and impending compartment syndrome continues to be challenge for the surgeon. Immediate transplant considering temporary ectopic foster as a practical option in special case. We describe temporary ectopic finger implant for crush injury at Metacarpophalangeal (MCP level) with hand torsion along with forearm compartment was fostered to Dorsum of the foot. The torsion fingers was temporary fixed with mini external fixator for stabilization as salvage, ALT free flap was used to cover soft tissue defect of the hand. Replantation of survived figure was performed using the long pedicle to anatomical site without crushing the MCP joint to allow for later tendon transfer for finger. Satisfactory function regained with no foster site (foot) complication like pain or disability. The author validated ectopic foster for amputee as and procedure of choice for salvage of extremity under special circumstances.

10.
Nano Lett ; 23(23): 11184-11192, 2023 Dec 13.
Article in English | MEDLINE | ID: mdl-38029280

ABSTRACT

Facing the defects and energy barrier at the interface of perovskite solar cells, we propose a chiral molecule engineering strategy to simultaneously heal interfacial defects and regulate interfacial energy band alignment. S-ibuprofen (S-IBU), R-ibuprofen (R-IBU), and racemic ibuprofen (rac-IBU) are used to post-treat perovskite films. rac-IBU molecules possess the strongest anchoring on the surface of perovskites among all chiral molecules, translating into the best defect passivation effect. The hydrophobic isobutyl group and benzene ring could increase the film moisture resistance ability. Due to reduced interfacial defects and interfacial energy barrier, rac-IBU enables efficient devices with a maximum efficiency exceeding 24% based on vacuum flash technology without antisolvents. The encapsulated rac-IBU-modified device could maintain 90% of its initial performance after 1040 h of continuous maximum power point tracking. This work provides a feasible route to minimize interfacial nonradiative recombination losses by controlling spatial conformation via rational chiral molecule engineering.

11.
iScience ; 26(10): 107975, 2023 Oct 20.
Article in English | MEDLINE | ID: mdl-37841593

ABSTRACT

Recently, the design of graphene-based films with elaborately controlled microstructures and optimized electromagnetic interference shielding (EMI) properties can effectively improve EM energy attenuation and conversion. Herein, inspired by the structure of multi-layer steamed bread, an alternating multilayered structure with polyvinyl alcohol (PVA)-derived carbon layers and graphene/electrospun carbon nanofibers layers was designed through alternating vacuum-assisted filtration method. The composite film exhibited favorable impedance matching, abundant loss mechanism, and excellent EMI shielding ability, resulting in absorption dominated shielding characteristic. Thus, the resultant 7-layer alternating composite films with a thickness of 160 µm achieved an EMI shielding effectiveness (EMI SE) of up to 80 dB in the X-band. Specially, finite element analysis was applied to demonstrate the importance of seven-layer film alternations and detailed analysis of electromagnetic shielding mechanisms. Taken together, this effort opens a creative avenue for designing and constructing flexible composite films with excellent EMI shielding performance.

12.
Plast Reconstr Surg Glob Open ; 11(8): e5207, 2023 Aug.
Article in English | MEDLINE | ID: mdl-37588475

ABSTRACT

Necrotizing soft tissue infection (NSTI) is a complex infection known for its rapid progression of necrosis within the subcutaneous tissue and fascia. Time is of essence for the management of NSTI. In this report, we present a case of NSTI after infection of poorly managed diabetic foot ulcer in the ankle. The limb salvage approach involves sequential staged procedures. Multiple surgical debridements and "washout" were performed for source control. At the same time, the patient also received a systemic antibiotic regimen. In the second stage, a perforator free flap taken from the anterolateral thigh was used to repair the extensive soft tissue defect and reconstruct a functional foot to achieve maximal limb salvage. The kickstand technique of external fixation was used to reduce soft tissue compression and enhance the surgical offloading of the skin flap. At the 2-year follow-up, the skin integrity of the flap was well-preserved, and the patient returned to his premorbid quality of life.

13.
ACS Omega ; 8(24): 21823-21829, 2023 Jun 20.
Article in English | MEDLINE | ID: mdl-37360444

ABSTRACT

Catalytic ozonation is an effective and promising advanced oxidation technology for organic pollutant removal. Herein, CexMn1-xO2 metal oxides loaded on Al2O3 catalysts (Mn-Ce/Al2O3) were synthesized for catalytic ozonation of the wastewater containing ciprofloxacin. The morphology, crystal structure, and specific surface area of the prepared catalyst were characterized. The characteristics of the Mn-Ce/Al2O3 catalyst revealed that the loaded MnO2 could interfere with the formed CeO2 crystals and then produced complex CexMn1-xO2 oxides. Compared with an ozone-alone system (47.4%), the ciprofloxacin degradation efficiency in the Mn-Ce/Al2O3 catalytic ozonation system elevated to 85.1% within 60 min. The ciprofloxacin degradation kinetic rate over the Mn-Ce/Al2O3 catalyst is 3.0 times that of the ozone-alone system. The synergetic corporation of redox pairs between Mn(III)/Mn(IV) and Ce(III)/Ce(IV) in the Mn-Ce/Al2O3 catalyst could accelerate ozone decomposition to generate active oxygen species and further significantly improve the mineralization efficiency of ciprofloxacin. The work demonstrates the great potential of developing dual-site ozone catalysts for advanced treatment of wastewater.

14.
J Colloid Interface Sci ; 649: 528-534, 2023 Nov.
Article in English | MEDLINE | ID: mdl-37356154

ABSTRACT

The grain boundary defects of polycrystalline perovskite could induce severe carrier recombination loss to restrict the photovoltaic and stability advancement of perovskite-based solar cells (PSCs). Inserting fixed molar ratio organic cations spacers into halide perovskite slabs to reduce the dimension of the crystal structure is still limited in finding a compromise of efficiency and stability for the widened bandgap and increasing barriers for carrier transport. Here, we select a direct additive bridging engineering to introduce a rationally designed organic amine salt 1,4-Benzene diammonium iodide (BDAI2) with ammonium group on both terminals of the benzene ring to passivate the grain boundary and interface defects of perovskite. Bridging diammonium could ameliorate the interface contact and achieve electrostatic interactions with negatively charged traps (such as uncoordinated I-, PbI3-, and methylammonium vacancies) to inhibit cation migration, reduce halogen ion vacancy, and then suppress trap-induced recombination in perovskite. As a result, the bridging diammonium could improve the power conversion efficiency (PCE) from 19.86% to 21.91%. This study highlights the importance of rational bridging diammonium for perovskite surface modification and passivation to boost photovoltaic performance and stability.

15.
Small ; 19(21): e2300233, 2023 May.
Article in English | MEDLINE | ID: mdl-36843293

ABSTRACT

Nowadays, the rapidly development of advanced antidetection technology raises stringent requirements for microwave absorption materials (MAMs) to focus more attention on wider bandwidth, thinner thickness, and lower density. Adding magnetic medium to realize broadband absorption may usually result in the decline of service performance and accelerating corrosion of MAMs. Chiral MAMs can produce extra magnetic loss without adding magnetic medium due to the unique electromagnetic cross polarization effect. However, more efforts should be taken to furtherly promote efficient bandwidth of chiral MAMs and reveal attenuation mode and modulation method of chiral structure. Herein, a novel superhelical nano-microstructure based on chiral polyaniline and helical polypyrrole is successfully achieved via in situ polymerization strategy. The enhanced multiscale-chiral synergistic effect contributes to broaden effective absorption bandwidth, covering 8.6 GHz at the thickness of 3.6 mm, and the minimum reflection loss can reach -51.3 dB simultaneously. Besides, to further explain response modes and loss mechanism of superhelical nano-microstructures, the electromagnetic simulation and test analysis are applied together to reveal their synergistic enhancement attenuation mechanism. Taken together, this strategy gives a new thought of how to design, prepare, and optimize the hierarchical structure materials to achieving broadband and high-performance microwave absorption.

16.
Phys Chem Chem Phys ; 25(8): 5913-5925, 2023 Feb 22.
Article in English | MEDLINE | ID: mdl-36779513

ABSTRACT

Traditional microwave absorbing materials (MAMs) have exposed more and more problems in multi-spectrum detection and a harsh service environment, which hinder their further application. Bionic materials and structures have attracted more and more attention from researchers in the field of stealth materials due to their excellent properties, such as high strength and high conductivity, along with easy access to scale adjustability and structural design. By introducing the concept of bionics into their structural design and material design, we can obtain highly efficient stealth materials with multiple properties. In addition, the concept of multispectral stealth is furthered by comparing the difference in the principle and methods of achievement between radar stealth and infrared stealth. This paper fundamentally summarizes the research status of bionic structure design ideas in stealth materials, analyzing the structure-activity relationship between the structural size effect and electromagnetic characteristics from low order to high order. Then, the design ideas and universal strategies of typical bionic structures are summarised and an idea for the integrated design of radar absorption compatible with infrared stealth is put forward. This will provide profound insights for the application of biomimetic stealth materials and the future development of intelligent-response and dynamically adjustable materials.

17.
J Colloid Interface Sci ; 630(Pt B): 155-163, 2023 Jan 15.
Article in English | MEDLINE | ID: mdl-36327719

ABSTRACT

Defects at the interface and grain boundaries of perovskite solar cells (PSCs) will result in severe non-radiative recombination and open-circuit voltage (Voc) loss. Herein, we reported a zwitterionic ionic liquid imidazolium tetrafluoroborate (IMBF4) to passivate the defects at tin dioxide (SnO2)/perovskite interface. The results showed that the electron-rich nitrogen atom contained IM+ could diffuse into the buried perovskite to exhibit a strong chemical passivation effect on the organic vacancy defect by interacting with uncoordinated Pb2+. The F- in BF4- has a strong coordination effect with Pb2+in perovskite and Sn2+ in SnO2 synchronously to fill the anion vacancy defect. Also, the BF4- anions could help to form an interface dipole layer to increase the charge transfer rate and reduce the work function. The IMBF4 modified device could achieve an efficiency enhancement from 20.18% to 23.05% by vacuum flash-assisted solution-processed, with the increased Voc from 1.09 V to 1.15 V. The unencapsulated IMBF4 modified device could maintain 93% of the initial efficiency after ageing for 2000 h under ambient conditions by the ISOS-D-1 stability-testing protocols. This work emphasizes the importance of multifunctional additives in passivating defects and improving interface contact for achieving efficient and stable perovskite solar cells.

18.
Environ Res ; 214(Pt 4): 113973, 2022 Nov.
Article in English | MEDLINE | ID: mdl-36029841

ABSTRACT

Currently, there is an urgent need to develop functional nanomaterials for highly effective environmental remediation. However, the long-term effect of remedial materials upon their injection into contaminated aquifer has frequently been overlooked. Here, the remediation of Cr(VI) contaminated aquifer by reduced graphene oxide (rGO) supported nanoscale zero-valent iron (nZVI@rGO) was investigated from a long-term perspective. The performances of nZVI@rGO samples with different rGO loadings in the removal of aqueous Cr(VI) were evaluated in batch experiments. The electron transfer properties different nZVI@rGO samples were investigated by measuring their corrosive potentials using the steady-state Tafel polarization curves. The results show that the electron transfer efficiency between Cr(VI) and nZVI@rGO is enhanced owing to the large reactive conjugated structure of rGO. Besides, the surface passivation of nZVI is effectively retarded due to the uniform accommodation of Cr(III) precipitates on rGO. The structure and composition of nZVI@rGO before and after Cr(VI) removal were analyzed by scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). The characterization results revealed that most Cr(VI) ions (∼90%) will be reduced to Cr(III) precipitates on nZVI@rGO as the passivation product. Accordingly, Cr(VI) ions tend to react more readily at less blocked regions on the surface of rGO, and a layer-by-layer passivation model on nZVI@rGO surface is proposed. Our results provide new insights into the mechanism underlying the long-term remediation of Cr(VI) contaminated aquifer using nZVI@rGO, which helps design new materials and approaches for practical in-situ remediation engineering.

19.
Bioresour Technol ; 357: 127342, 2022 Aug.
Article in English | MEDLINE | ID: mdl-35605770

ABSTRACT

In this study, the effects of different pretreatment methods including phosphoric acid (PA), freeze drying (FD) and phosphoric acid-freeze drying combined (PA-FD) pretreatment on corn stover characteristics and pyrolysis of corn stover samples was investigated. The results demonstrated that the physiochemical properties of biochars varied significantly. In comparison, PA pretreatment could effectively remove a large portion of inorganics and improve the fuel characteristics. PA-CSB-600 had a greater HHV, lower O/C and H/C ratios, and a lower biochar energy yield (Ye), indicating the possibility for an attractive fuel source. PA-FD pretreatment would significantly affected cell volume and caused mechanical damage to corn stover structure. As a sulfonated solid acid catalyst precursor, the results of cellulose catalytic hydrolysis indicated that the density of -SO3H in FD-CSA was much higher than PA-FD-CSA, but lower surface special area. Specifically, PA-FD-CSB prepared at 600 °C resulted in the maximum increase of cellulose conversion by 34.7-81.3%.


Subject(s)
Charcoal , Zea mays , Cellulose/chemistry , Hydrolysis , Temperature , Zea mays/chemistry
20.
J Chem Phys ; 155(22): 224111, 2021 Dec 14.
Article in English | MEDLINE | ID: mdl-34911303

ABSTRACT

Identifying atomic-level reaction mechanisms is an essential step in chemistry. In this study, we develop a joint-voting model based on three parallel machine-learning algorithms to predict atomic-level and dynamical mechanisms trained with 1700 trajectories. Three predictive experiments are carried out with the training trajectories divided into ten, seven, and five classes. The results indicate that, as the number of trajectories in each class increases from the ten- to five-class model, the five-class model converges the fastest and the prediction success rate increases. The number of trajectories in each experiment to get the predictive models converged is 100, 100, and 70, respectively. The prediction accuracy increases from 88.3% for the ten-class experiment, to 91.0% for the seven-class, and to 92.0% for the five-class. Our study demonstrates that machine learning can also be used to predict elementary dynamical processes of structural evolution along time, that is, atomic-level reaction mechanisms.

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