Attention-based cross domain graph neural network for prediction of drug-drug interactions.

Drug-drug interactions (DDI) may lead to adverse reactions in human body and accurate prediction of DDI can mitigate the medical risk. Currently, most of computer-aided DDI prediction methods construct models based on drug-associated features or DDI network, ignoring the potential information contained in drug-related biological entities such as targets and genes. Besides, existing DDI network-based models could not make effective predictions for drugs without any known DDI records. To address the above limitations, we propose an attention-based cross domain graph neural network (ACDGNN) for DDI prediction, which considers the drug-related different entities and propagate information through cross domain operation. Different from the existing methods, ACDGNN not only considers rich information contained in drug-related biomedical entities in biological heterogeneous network, but also adopts cross-domain transformation to eliminate heterogeneity between different types of entities. ACDGNN can be used in the prediction of DDIs in both transductive and inductive setting. By conducting experiments on real-world dataset, we compare the performance of ACDGNN with several state-of-the-art methods. The experimental results show that ACDGNN can effectively predict DDIs and outperform the comparison models.

Zero-Emission Cement Plants with Advanced Amine-Based CO2 Capture.

Decarbonization of the cement sector is essentially required to achieve carbon neutrality to combat climate change. Amine-based CO2 capture is a leading and practical technology to deeply remove CO2 from the cement industry, owing to its high retrofittability to existing cement plants and extensive engineering experience in industrial flue gas decarbonization. While research efforts have been made to achieve low-carbon cement with 90% CO2 removal, a net-zero-emission cement plant that will be required for a carbon neutrality society has not yet been investigated. The present study proposed an advanced amine-based CO2 capture system integrated with a cement plant to achieve net-zero CO2 emission by pushing the CO2 capture efficiency to 99.7%. Monoethanomaine (MEA) and piperazine/2-amino-2-methyl-1-propanol (PZ-AMP) amine systems, which are considered to be the first- and second-generation capture agents, respectively, were detailed investigated to deeply decarbonize the cement plant. Compared to MEA, the advanced PZ-AMP system exhibited excellent energy performance with a regeneration duty of ∼2.6 GJ/tonne CO2 at 99.7% capture, 39% lower than the MEA process. This enabled a low CO2 avoided cost of $72.0/tonne CO2, which was 18% lower than that of the MEA-based zero-emission process and even 16.2% lower than the standard 90% MEA process. Sensitivity analysis revealed that the zero-emission capture cost of the PZ-AMP system would be further reduced to below $56/tonne CO2 at a $4/GJ steam production cost, indicating its economic competitiveness among various CO2 capture technologies to achieve a zero-emission cement plant.

A Magneto-Heated Silk Fibroin Scaffold for Anti-Biofouling Solar Steam Generation.

Macroscopic 3D porous materials are ideal solar evaporators for water purification. However, the limited sunlight intensity and penetrating depth during solar-driven evaporation cannot prevent the biofouling formation by photothermal effect, thus leading to the deterioration of evaporation rate. Herein, a magnetic heating strategy is reported for anti-biofouling solar steam generation based on a magnetic silk fibroin (SF) scaffold with bi-heating property. Under one sun, the solar-heated top surface of magnetic SF scaffolds accelerates water evaporation at 2.03 kg m-2 h-1 , while the unheated inner channels suffer from the formation of biofilm. When exposed to alternating magnetic field (AMF), the magnetic SF scaffold can be integrally heated, leading to an efficient inner temperature to prevent biofouling in channels for water transportation. Accordingly, magneto-heated scaffolds show steady water evaporation rates after exposure to S. aureus and E. coli, which maintained 93.6-94.6% of original performance. In contrast, the evaporation rates of the scaffolds without AMF treatment are reduced to 1.31 (S. aureus) and 1.32 (E. coli) kg m-2 h-1 , decreased by 35.5% and 35.0%, respectively. In addition, the magneto-heated scaffold inhibits biofouling formation in natural lake water, maintaining 99.5% original performance.

Efficacy of genotypic susceptibility-guided tailored therapy for Helicobacter pylori infection: A systematic review and single arm meta-analysis.

BACKGROUND AND AIM: The prevalence of antibiotic resistance for Helicobacter pylori (H. pylori) has been increasing over the year, making it more difficult for traditional empirical therapy to successfully eradicate H. pylori. Thus, tailored therapy (TT) guided by molecular-based antibiotic susceptibility testing (AST) has been frequently recommended. We conducted a single-arm meta-analysis to determine the efficacy of tailored therapy guided by molecular-based AST. METHODS: A systematic literature review was performed on multiple databases, and studies on molecular-based TT were included. The eradication rates of TT by intention-to-treat (ITT) and per-protocol (PP) analyses were pooled respectively. RESULTS: A total of 35 studies from 31 literature (4626 patients) were included in the single-arm meta-analysis. Overall, the pooled eradication rate of TT was 86.9% (95% CI:84.7%-89.1%) by the ITT analysis, and 91.5% (95% CI:89.8%-93.2%) by PP analysis. The pooled eradication rates of first-line TT and rescue TT were 86.6% and 85.1% by ITT analysis and 92.0% and 87.9% by PP analysis, respectively. When tailored rescue therapy was based on the genotypic resistance to at least four antibiotics, the pooled eradication rates reached 89.4% by ITT analysis and 92.1% by PP analysis. For genotype-susceptive strains, the pooled eradication rate of TT with targeted antibiotics was 93.1% (95% CI:91.3%-94.9%), among which the pooled eradication rate of tailored bismuth quadruple therapy was the highest (94.3%). Besides, the eradication rate of 7-day TT or tailored triple therapy without bismuth for genotype-susceptive strains could both reach more than 93.0%. CONCLUSION: Tailored therapy guided by molecular-based AST can achieve somewhat ideal therapeutic outcomes. TT with a 7-day duration or without bismuth for genotype-susceptible strains can achieve good eradication efficacy. The effectiveness of TT can be improved to some extent by expanding the coverage of AST or by adding bismuth.

Efficient tumor synergistic chemoimmunotherapy by self-augmented ROS-responsive immunomodulatory polymeric nanodrug.

Immunotherapy has emerged as a promising therapeutic strategy for cancer therapy. However, the therapeutic efficacy has been distracted due to poor immunogenicity and immunosuppressive tumor microenvironment. In this study, a self-augmented reactive oxygen species (ROS) responsive nanocarrier with immunogenic inducer paclitaxel (PTX) and indoleamine 2,3-dixoygenase 1 (IDO1) blocker 1-methyl-D, L-tryptophan (1-MT) co-entrapment was developed for tumor rejection. The carrier was composed of poly (ethylene glycol) (PEG) as hydrophilic segments, enzyme cleavable 1-MT ester and ROS-sensitive peroxalate conjugation as hydrophobic blocks. The copolymer could self-assemble into prodrug-based nanoparticles with PTX, realizing a positive feedback loop of ROS-accelerated PTX release and PTX induced ROS generation. Our nanoparticles presented efficient immunogenic cell death (ICD) which provoked antitumor immune responses with high effector T cells infiltration. Meanwhile immunosuppressive tumor microenvironment was simultaneously modulated with reduced regulatory T cells (Tregs) and M2-tumor associated macrophages (M2-TAMs) infiltration mediated by IDO inhibition. The combination of PTX and 1-MT achieved significant primary tumor regression and reduction of lung metastasis in 4T1 tumor bearing mice. Therefore, the above results demonstrated co-delivery of immunogenic inducer and IDO inhibitor using the ROS amplifying nanoplatform with potent potential for tumor chemoimmunotherapy.

Electrocatalytic Water Splitting: From Harsh and Mild Conditions to Natural Seawater.

Electrocatalytic water splitting is regarded as the most effective pathway to generate green energy-hydrogen-which is considered as one of the most promising clean energy solutions to the world's energy crisis and climate change mitigation. Although electrocatalytic water splitting has been proposed for decades, large-scale industrial hydrogen production is hindered by high electricity cost, capital investment, and electrolysis media. Harsh conditions (strong acid/alkaline) are widely used in electrocatalytic mechanism studies, and excellent catalytic activities and efficiencies have been achieved. However, the practical application of electrocatalytic water splitting in harsh conditions encounters several obstacles, such as corrosion issues, catalyst stability, and membrane technical difficulties. Thus, the research on water splitting in mild conditions (neutral/near neutral), even in natural seawater, has aroused increasing attention. However, the mechanism in mild conditions or natural seawater is not clear. Herein, different conditions in electrocatalytic water splitting are reviewed and the effects and proposed mechanisms in the three conditions are summarized. Then, a comparison of the reaction process and the effects of the ions in different electrolytes are presented. Finally, the challenges and opportunities associated with direct electrocatalytic natural seawater splitting and the perspective are presented to promote the progress of hydrogen production by water splitting.

Achieving Zero/Negative-Emissions Coal-Fired Power Plants Using Amine-Based Postcombustion CO2 Capture Technology and Biomass Cocombustion.

The strengthening carbon mitigation efforts to meet the 1.5 °C target requires the development of zero/negative CO2 emission technologies to eliminate large direct CO2 emissions from fossil-fuel fired power stations. Amine scrubbing is a dominant technology to capture CO2 from fossil-fuel power stations, but its application in achieving zero/negative emission in power stations is rarely reported. The present study investigates the MEA-based technologies to achieve zero and negative CO2 emission in coal-fired power stations, and their techno-economic performance was evaluated in detail. These zero/negative-emission technologies include 99.7% CO2 capture from flue gas (zero emission), biomass cocombustion with coal integrated with CO2 capture at ratios of 10% biomass/90% CO2 capture and 5% biomass/95% CO2 capture (zero-emission), and 10% biomass/95% CO2 capture for negative-emission power station. Our investigation revealed that these zero/negative-emission technologies are technically and economically viable, and their CO2 avoided costs did not significantly increase compared to the standard 90% CO2 capture. The CO2 avoided cost for 99.7%-capture is estimated at $66.5/tonne CO2, which is $2.6/tonne CO2 higher than that of 90%-capture. The biomass cocombustion zero/negative-emission technologies show better economic performance with CO2 avoided cost of $64.1-64.8/tonne CO2, which is only $0.2-0.7/tonne CO2 higher than the standard 90%-capture. These results indicate that the amine-based CO2 capture integrated with biomass cocombustion technology would be economically competitive to achieve zero or even negative CO2 emissions in coal-fired power stations.

Palladium(II)/Lewis Acid Cocatalyzed Oxidative Annulation of 2-Alkenylanilines and Propargylic Esters: An Access to Benzo[b]azepines.

An attractive approach to valuable yet synthetically challenging benzo[b]azepines was established via palladium(II)/Lewis acid cocatalyzed oxidative [5 + 2] annulation of readily available 2-alkenylanilines and propargylic esters. The protocol features mild reaction conditions and good functional group tolerance, constituting an array of benzo[b]azepines in yields of 30-75%.

Information Derivation from Vapor-Liquid Equilibria Data: A Simple Shortcut to Evaluate the Energy Performance in an Amine-Based Postcombustion CO2 Capture.

Evaluation of amine absorbents is crucial for the development of a technically and economically feasible CO2 capture process. However, the capture performance estimation usually requires a load of experiments, which is time-consuming and labor-intensive. The present study proposed a simple but effective shortcut that employs the fewest experimental data, i.e., vapor-liquid equilibria (VLE) data only, to estimate the CO2 capture performance by developing a validated chemical VLE model and a simple shortcut approach. The reliability of the proposed method was validated by the excellent agreement with the results from the laboratory and pilot plant experiments, and rigorous rate-based MEA model in Aspen Plus. We demonstrated that this approach can reliably predict the important capture performance indicators, such as CO2 solubility, heat of CO2 reaction, lean/rich CO2 loadings and heat requirement of absorbent regeneration. Moreover, this shortcut approach can provide guidance for process modification to achieve the minimum regeneration energy. The extended application of this approach to other amines, i.e., piperazine (PZ), 2-amino-2-methyl-1-propanol (AMP), and blended PZ and AMP (PZ/AMP), also showed the good consistency with the published experimental and simulation results, further indicating the reliability of the shortcut approach to estimate the energy performance of amine processes. It is anticipated that the proposed method would simplify the evaluation of CO2 capture performance using VLE data only, providing an efficient and effective shortcut for screening and evaluating amine-based CO2 capture.

A Diamine-Based Integrated Absorption-Mineralization Process for Carbon Capture and Sequestration: Energy Savings, Fast Kinetics, and High Stability.

The high energy requirement of amine regeneration and the uncertainty of safe disposal of the captured CO2 remain big challenges to the large-scale implementation of amine scrubbing process for CO2 capture. Mineral carbonation represents a safe and permanent route to capture and store CO2 with net energy production but typically proceeds at a slow reaction rate. Here, we present a new integrated absorption and mineralization (IAM) process that couples a diamine-based CO2 absorption with fly-ash-triggered amine regeneration. The technical feasibility of the IAM process using 3-diethylaminopropylamine (DEAPA) and CaO-containing materials such as CaO and coal fly ashes was verified, and the reaction mechanism involved was investigated. It was found that CaO and CaO-rich coal fly ash were effective to regenerate DEAPA via the decomposition of DEAPA carbamate species and the formation of calcium carbonate precipitates. Furthermore, the diamine-based IAM process displayed a fast kinetics and a high stability for CO2 sequestration and can reduce the leachability of some heavy metals in the fly ash. These process properties render this diamine-based IAM process a great potential for carbon capture and sequestration applications.

Mechanism Investigation of Advanced Metal-Ion-Mediated Amine Regeneration: A Novel Pathway to Reducing CO2 Reaction Enthalpy in Amine-Based CO2 Capture.

The high energy consumption of CO2 and absorbent regeneration is one of the most critical challenges facing commercial application of amine-based postcombustion CO2 capture. Here, we report a novel approach of metal-ion-mediated amine regeneration (MMAR) to advance the process of amine regeneration. MMAR uses the dual ability of amine to reversibly react with CO2 and reversibly complex with metal ions to reduce the enthalpy of the CO2 reaction, thus decrease the overall heat requirement for amine regeneration. To elucidate the mechanistic effects behind MMAR's ability to reduce CO2 reaction enthalpy, we developed a comprehensive chemical model describing the chemistry of Me(II)-monoethanolamine(MEA)-CO2-H2O system. The model was then validated using experimentally determined CO2 partial pressures via vapor-liquid equilibrium (VLE) measurements. We used the validated chemical model to gain insight into VLE behavior and solution chemistry, and to identify the specific changes in CO2 reaction enthalpy with and without metal ions. Two metals and five amines were evaluated in detail, which revealed that metal-ions with high complexation enthalpy and amines with large carbamate stability constant are preferred in MMAR, owing to their large reduction in reaction enthalpy and regeneration duty. We anticipate that MMAR could provide an alternative pathway to reducing the energy consumption of absorbent regeneration, ultimately making amine-based processes more technically and economically viable.

Multi-contact switch using double-dressing regularity of probe, fluorescence, and six-wave mixing in a Rydberg atom.

In this paper, we study the realization of a multi-contact switch using the double-dressing regularity of probe, fluorescence, and six-wave mixing signals in a five-level 85Rb atomic system. For the first time, we compare the dressing regularity of Rydberg states by observing electromagnetically induced transparency and signals. With the scanning probe and dressing fields, both large and small line shifts in signals are observed. The small line shifts are induced by double-dressed line shifts. Also, the big line shifts result from the Rydberg dressing. In addition, with an increase in the principal quantum number n of the Rydberg state, all the signals become weaker, while the line shifts of the signals become enhanced. Using the regularity in line shifts of the signals and an acoustic optical modulator to modulate the frequency detuning, we can realize a multi-contact switch action and fast conversion between different contacts.

Eight-wave mixing parametrical amplification.

We investigate parametrically amplified eight-wave mixing (PA-EWM). The double dressed PA-four-wave mixing (PA-FWM) is the superposition of one PA-FWM process, two different PA-six-wave mixing (PA-SWM) processes (PA-SWM1 and PA-SWM2 with external dressing field 776nm and 795nm, respectively) and one PA-EWM process. When the phases among FWM, SWM1, SWM2 and EWM change from 0 to π, the double dressed PA-FWM could gradually satisfy the pure enhancement (all 0), partial enhancement and suppression (mixture of 0 and π), or pure suppression condition (all π). The outcomes of the investigation can potentially contribute to the development of multi-channel quantum information processing and high dimensional stereoscopic imaging.

Optical bistablility in six-wave mixing parametrical amplification.

We investigate the nonreciprocity "∞"-shape optical bistability (OB) induced by the feedback dressing effect of six-wave mixing parametrically amplified process in a four-level atomic system. Compared to the traditional OB by scanning power, the "∞"-shape OB is scanning probe frequency and demonstrated by "∞"-shape non-overlapping region. More, this non-overlapping region in the x direction (frequency difference) and in the y direction (intensity difference) could demonstrate the degree of this OB phenomenon of dressed probe and conjugate signals, which can be changed by the intensity of feedback dressing. Further, we find the feedback intensity can be controlled by experimental parameters include powers of external-dressing, frequency detuning, incident phase and the nonlinear phase shift of internal-dressing beam. As a result, the nonreciprocity "∞"-shape OB is more sensitive and multiple than traditional OB. These outcomes have potential applications in logic-gate devices and quantum information processing.

Dirac and Nodal Line Magnons in Three-Dimensional Antiferromagnets.

We study the topological properties of magnon excitations in three-dimensional antiferromagnets, where the ground state configuration is invariant under time reversal followed by space inversion (PT symmetry). We prove that Dirac points and nodal lines, the former being the limiting case of the latter, are the generic forms of symmetry-protected band crossings between magnon branches. As a concrete example, we study a Heisenberg spin model for a "spin-web" compound, Cu_{3}TeO_{6}, and show the presence of the magnon Dirac points assuming a collinear magnetic structure. Upon turning on symmetry-allowed Dzyaloshinsky-Moriya interactions, which introduce a small noncollinearity in the ground state configuration, we find that the Dirac points expand into nodal lines with nontrivial Z_{2}-topological charge, a new type of nodal line not predicted in any materials so far.

Pincushion of Tubule Discovery and Tubular Morphology Landscape Establishment of Block Copolymer Self-Assemblies.

Block copolymer (BCP) self-assembly is a versatile technique in the preparation of polymeric aggregates with varieties of morphologies. However, its morphology library is limited. Here, the discovery of pincushion of tubules is reported for the first time, via BCP self-assembly of poly(4-vinylpyridine)-b-polystyrene (P4VP-b-PS) with very high molecular weight (500 kDa) and asymmetry (2 mol% P4VP). The investigation confirms the importance of core-forming block length on morphology control of BCP self-assemblies, especially with respect to tubular structures. The morphology landscape of tubular structures is successfully established, where dumbbell of tubule, tubule, loose clew of tubules, tight clew of tubules, and pincushion of tubules can be prepared by adjusting the core-forming block length. This work therefore expands the structure library of BCP self-assemblies and opens up a new avenue for the further applications of these tubular materials.

Technoeconomic Assessment of an Advanced Aqueous Ammonia-Based Postcombustion Capture Process Integrated with a 650-MW Coal-Fired Power Station.

Using a rigorous, rate-based model and a validated economic model, we investigated the technoeconomic performance of an aqueous NH3-based CO2 capture process integrated with a 650-MW coal-fired power station. First, the baseline NH3 process was explored with the process design of simultaneous capture of CO2 and SO2 to replace the conventional FGD unit. This reduced capital investment of the power station by US$425/kW (a 13.1% reduction). Integration of this NH3 baseline process with the power station takes the CO2-avoided cost advantage over the MEA process (US$67.3/tonne vs US$86.4/tonne). We then investigated process modifications of a two-stage absorption, rich-split configuration and interheating stripping to further advance the NH3 process. The modified process reduced energy consumption by 31.7 MW/h (20.2% reduction) and capital costs by US$55.4 million (6.7% reduction). As a result, the CO2-avoided cost fell to $53.2/tonne: a savings of $14.1 and $21.9/tonne CO2 compared with the NH3 baseline and advanced MEA process, respectively. The analysis of energy breakdown and cost distribution indicates that the technoeconomic performance of the NH3 process still has great potential to be improved.

Thermo-responsive behavior of borinic acid polymers: experimental and molecular dynamics studies.

The thermo-responsive properties of borinic acid polymers were investigated by experimental and molecular dynamics simulation studies. The homopolymer poly(styrylphenyl(tri-iso-propylphenyl)borinic acid) (PBA) exhibits an upper critical solution temperature (UCST) in polar organic solvents that is tunable over a wide temperature range by addition of small amounts of H2O. The UCST of a 1 mg mL(-1) PBA solution in DMSO can be adjusted from 20 to 100 °C by varying the H2O content from ∼0-2.5%, in DMF from 0 to 100 °C (∼3-17% H2O content), and in THF from 0 to 60 °C (∼4-19% H2O). The UCST increases almost linearly from the freezing point of the solvent with higher freezing point to the boiling point of the solvent with the lower boiling point. The mechanistic aspects of this process were investigated by molecular dynamics simulations. The latter indicate rapid and strong hydrogen-bond formation between BOH moieties and H2O molecules, which serve as crosslinkers to form an insoluble network. Our results suggest that borinic acid-containing polymers are promising as new "smart" materials, which display thermo-responsive properties that are tunable over a wide temperature range.

Technical and Energy Performance of an Advanced, Aqueous Ammonia-Based CO2 Capture Technology for a 500 MW Coal-Fired Power Station.

Using a rate-based model, we assessed the technical feasibility and energy performance of an advanced aqueous-ammonia-based postcombustion capture process integrated with a coal-fired power station. The capture process consists of three identical process trains in parallel, each containing a CO2 capture unit, an NH3 recycling unit, a water separation unit, and a CO2 compressor. A sensitivity study of important parameters, such as NH3 concentration, lean CO2 loading, and stripper pressure, was performed to minimize the energy consumption involved in the CO2 capture process. Process modifications of the rich-split process and the interheating process were investigated to further reduce the solvent regeneration energy. The integrated capture system was then evaluated in terms of the mass balance and the energy consumption of each unit. The results show that our advanced ammonia process is technically feasible and energy-competitive, with a low net power-plant efficiency penalty of 7.7%.

Process modeling of an advanced NH3 abatement and recycling technology in the ammonia-based CO2 capture process.

An advanced NH3 abatement and recycling process that makes great use of the waste heat in flue gas was proposed to solve the problems of ammonia slip, NH3 makeup, and flue gas cooling in the ammonia-based CO2 capture process. The rigorous rate-based model, RateFrac in Aspen Plus, was thermodynamically and kinetically validated by experimental data from open literature and CSIRO pilot trials at Munmorah Power Station, Australia, respectively. After a thorough sensitivity analysis and process improvement, the NH3 recycling efficiency reached as high as 99.87%, and the NH3 exhaust concentration was only 15.4 ppmv. Most importantly, the energy consumption of the NH3 abatement and recycling system was only 59.34 kJ/kg CO2 of electricity. The evaluation of mass balance and temperature steady shows that this NH3 recovery process was technically effective and feasible. This process therefore is a promising prospect toward industrial application.