High-efficiency Gas Research Articles

Nonpremixed Approaches for Fuel Flexible, Low NOx Combustors in High-Efficiency Gas Turbines

Abstract Lean, premixed combustor designs have almost completely replaced non-premixed combustors for industrial gas turbine applications where NOx emissions are regulated. Nonetheless, these designs have also introduced turndown and fuel flexibility constraints and made combustion instabilities and flashback more problematic. Future gas turbine applications will require combustors to accommodate a range of alternative fuels, provide operational flexibility, and compete for services with a host of new technologies, including energy storage and fuel cells. The purpose of this paper is to propose nonpremixed, multi-stage designs for the next generation of high turndown, high fuel flexibility, low NOx combustion designs – referred to here as a Nonpremixed, Rich, Relaxation, Lean (NRRL) combustor. The key concept we explore is non-premixed combustion, followed by additional fuel mixing to locally fuel-rich conditions, a relaxation stage, and then a lean stage. This non-premixed approach can handle essentially any fuel composition, including pure hydrogen, liquid fuels, pure methane, pure ammonia, and any combination in between while breaking the NOx-CO tradeoff and reducing combustion instability risk. This paper provides chemical reactor network modeling calculations to identify key kinetic processes and time scales required for such a concept. This concept has completely inverted sensitivities from lean, premixed systems which prefer short residence times, low pressures, and low temperatures to minimize NO formation. This concept prefers long residence times, high pressures, and high temperatures, indicating a very different set of design trades for part load and off-design performance.

Flexible and highly-loaded mixed-matrix membrane with bi-continuous metal–organic frameworks transfer pathway for gas separation

Highly-loaded metal–organic frameworks (MOFs) based mixed matrix membranes (MMMs) are essential for high-efficiency gas separation. However, the continuous distribution of MOFs across the membrane with intensified interface remains challenging. Herein, a flexible and defects-free MMM with a bi-continuous MOFs pathway is constructed by dopamine (DA)-assisted MOFs growth along nanofibers. Nanofibers are used to upload and distribute ZIF-8, which continues to grow via an epitaxial growth strategy to obtain ZIF-8 fibers, achieving ZIF-8 continuous both in long and short range. DA promotes heterogeneous nucleation and growth of ZIF-8 on fiber surface by chelating with Zn2+ through –OH and –NH2 groups. DA also ensures excellent interfacial compatibility by hydrogen bonding interaction between amino groups of DA and ether-oxygen groups of PEO. Finally, the highly-loaded MMM is constructed by in-situ photopolymerization of Poly (ethylene glycol) diacrylate) to embrace ZIF-8 fibers tightly. The resultant MMM presents ZIF-8 loading as high as 72.41 vol% with Young’s modulus of 33.42 MPa, and unchanged morphology and separation performances after bending for 180° over 50 times, revealing outstanding mechanical properties. The CO2 permeability and CO2/N2 selectivity are 280.3 % and 73.0 % higher than the PEO membrane, surpassing the 2019 McKeown upper bound.

Sustainability evaluation of C3MR natural gas liquefaction process: Integrating life cycle analysis with Energy, Exergy, and economic aspects

In a transition towards a clean energy future, natural gas serves as an interim fuel due to its lower emissions whereas the C3MR (propane pre-cooled mixed refrigerant process) is widely recognized for high efficiency and commercial scale application converting natural gas to LNG. Previously, numerous studies have been conducted to optimize the energy efficiency and performance of C3MR process but very little contribution has been made towards its sustainability analysis. To address this, a life cycle analysis approach is established to evaluate the carbon footprint of C3MR process. In order to showcase its link with energy consumption and put forward the groundwork of analyses, the research focuses on using simulation – assisted optimization to reduce the specific energy consumption (SEC) of C3MR process by optimizing design variables. The study highlights the use of mixed refrigerant (MR) as a process variable and validates that its optimal implementation has decreased SEC to 0.2195 kWh/kg LNG, while achieving a minimum inlet temperature approach (MITA) of main cryogenic heat exchanger (MCHX), less than 3 °C. The knowledge − based optimization approach applied in this research, developed comparative case studies on which multiple analyses are performed to verify scientific findings. Energy and exergy analyses are conducted to determine thermal efficiency of the process where the optimized case exhibits a reduced difference in its composite curves and an 8.65 % improvement in exergetic performance compared to the base case. The economic indicators assessment reveals that optimized case demonstrates lower capital and operating costs, establishing economic viability. Furthermore, the energy consumption parameters are utilized for evaluation of ecological impact ofLNGsupply chain through life cycle assessment (LCA) which reflects reduced greenhouse gas (GHG) emissions for optimized case. Hence, the current study fills existing research knowledge gaps in terms of providing a comprehensive process system engineering by evaluating energy synergistic point, thermodynamic irreversibility, process viability and sustainability using life cycle assessment.

Techno-economic analysis of ammonia cracking for large scale power generation

The increasing interest in leveraging green ammonia to mitigate carbon emissions in fertilizer production is paralleled by an expanding acknowledgment of its potential as a fuel for decarbonizing the electricity sector, particularly in high-efficiency gas turbine power plants. Co-firing ammonia with hydrogen presents a promising method for integrating ammonia into existing infrastructures. Within this context, the development of efficient technology for ammonia cracking presents a potential avenue for deploying ammonia in gas turbines. The objective of this study is to conduct a preliminary techno-economic evaluation and uncertainty analysis of two cracking technologies namely a membrane reactor and a conventional FTR (Fired Tubular Reactor) for the co-firing of ammonia with hydrogen in a CCGT (Combined Cycle Gas Turbine) plant. The integration of a membrane reactor during the cracking stage demonstrates a remarkable improvement in the system's thermal efficiency, surpassing traditional approaches by over 25%. Additionally, it brings about an approximate 10% reduction in the levelized cost of hydrogen (LCOH), despite a higher initial capital expenditure (CAPEX). At the CCGT level, the discrepancy in levelized cost of electricity (LCOE) narrows, as it is strongly influenced by the cost of ammonia constituting 80% of the LCOE. Beyond LCOE, the widespread adoption of these systems also faces challenges due to material scarcity. Analysis reveals that revamping just 1 GWe of CCGT assets using membrane reactors would for example necessitate approximately 0.11% of the global palladium supply, and 10% of the global ruthenium production. Considering the limited availability of these resources, coupled with their high demand across multiple sectors and the possibility of external factors such as geopolitical tensions, this strategy seems unfeasible. To tap into this market, future research should prioritize the exploration of alternative membrane materials, such as carbon molecular sieves, and catalysts, like nickel.

High efficiency electricity and gas cogeneration through direct carbon solid oxide fuel cell with cotton stalk biochar

For the first time, biochar derived from a renewable resource, cotton stalk, is used as the feedstock of direct carbon solid oxides fuel cells (DC-SOFCs) for electricity and gas cogeneration. It turns out that the cotton stalk biochar has plenty of naturally grown K and Ca, which are active catalysts for the reverse Boudouard reaction in DC-SOFCs. This natural advantage of the cotton stalk biochar enables an extremely high power density of an anode-supported DC-SOFC at 850 °C, 0.9 W cm−2, which is the highest among those of the reported DC-SOFCs. Meanwhile, high concentration of CO gas, which is an important feedstock for chemical industry, is obtained from the DC-SOFCs. The energy conversion efficiency of the electricity-gas cogeneration of DC-SOFCs reaches over 70%. A novel method, using compressed char, is proposed and carried out for continuous supply of cotton stalk char to a DC-SOFC. The present work has demonstrated the feasibility and advantages of cogenerating electricity and gas through DC-SOFCs with biochar derived from cotton stalk as the feedstock.

Ultrasensitive ion liquid-CNT vdW heterostructure interface via anion-cation pair switch for SO2 detection

Low dimensional van der Waals (vdW) interface shows great advantages for application in vapor detection, such as ultra-high sensitivity and excellent reversibility. However, detection of non-character REDOX capacity and low atmosphere concentration gas such as SO2 is more challengeable. Inspired by the high efficient gas adsorption performance and versatile ion pair combination of ionic liquids, we constructed a vdW heterostructure interface based polymeric ion liquid/SWCNT sensor with different ionic pairs for SO2 detection. Via the composites tuning of SWCNTs and poly(vinylbenzyl 3-ethylimidazolium)-based ionic liquids (PILs) modified with different anions of chloride (Cl-), boron tetrafluoride (BF4-), hexafluorophosphate (PF6-), and bis(trifluoromethanesulfonimide) ions (Tf2N-), stable vdW heterostructure interface was successfully constructed, as proved by SEM, FTIR, XPS and Raman spectra. Upon SO2 adsorption, the distance between the cation/anion was tuned at the heterostructure interface, which triggered great composite tightness changes and thus electrical signal changes of heterostructure interface due to the reversed electron transfer, proved by XPS, Raman spectra and dynamics simulations. Among the sensors composed of the different anions, PIL-BF4-SWCNT exhibited lowest detection limit 20.4 ppt for SO2, which is the best result ever reported. The sensor also show great selectivity, reversibility and stability, with 3.77% response for 512 ppt SO2 within 14 days. The new strategy will open a new way for selective, ultrasensitive and low power vapor detection in complex environment.

Investigation of Yb2SiO5/BSAS/Si coating on Cf/SiC composites: processing and steam corrosion behavior

Environmental Barrier Coatings (EBCs) are used to protect silicon carbide-based composites in the high-temperature steam combustion environment of the latest generation of high-efficiency gas turbine aero-engines. The Yb2SiO5/BSAS/Si coatings with gradient coefficient of thermal expansion were prepared using atmospheric plasma spraying (APS) method on the carbon fiber reinforced silicon carbide ceramic matrix composites (Cf/SiC) composites surface. The coating preparation process parameters were optimized by evaluating the influence of spraying power on the bonding strength, deposition efficiency, and porosity. The corrosion behaviors and mechanism of the optimized Yb2SiO5/BSAS/Si coating was investigated at 1200 ℃ by thermal cycle test in steam conditions. The results indicated that the decomposition of Yb2SiO5 and the conversion of SiO2 to Si(OH)4 were the main corrosion reactions of Yb2SiO5 top coating. Noticeably, the SiO2 component acted as an obvious sign of the reaction front diffusing, forming the clear SiO2-gradient layers. The gradient Yb2SiO5/BSAS/Si coating remained intact after thermal cycles for 500 h at 1200 ℃ in steam conditions which effectively enhanced the resistance of Cf/SiC composites to high temperature steam corrosion.

Advanced Thermal/Environmental Barrier Coatings of High-Entropy Rare Earth Disilicates Tuned by Strong Anharmonicity of Eu2Si2O7

Advancing thermal/environmental barrier coating (TEBC) materials with integrated thermal-mechanical functions is paramount for safeguarding SiC-based ceramic matrix composites (CMCs) in high-efficiency gas turbines. Herein, we employ a synergistic approach, combining...

A high efficiency gas phase photoreactor for eradication of methane from low-concentration sources

Despite the urgent need, very few methods are able to efficiently remove methane from waste air with low cost and energy per unit volume, especially at the low concentrations found in emissions from e.g. wastewater treatment, livestock production, biogas production and mine ventilation. We present the first results of a novel method based on using chlorine atoms in the gas phase, thereby achieving high efficiency. A laboratory prototype of the methane eradication photochemical system (MEPS) technology achieves 58% removal efficiency with a flow capacity of 30 l min−1; a reactor volume of 90 l; UV power input at 368 nm of 110 W; chlorine concentration of 99 ppm; and a methane concentration of 55 ppm; under these conditions the apparent quantum yield (AQY) ranged from 0.48% to 0.56% and the volumetric energy consumption ranged from 36 to 244 kJ m−3. The maximum achieved AQY with this system was 0.83%. A series of steps that can be taken to further improve performance are described. These metrics show that MEPS has the potential to be a viable method for eliminating low-concentration methane from waste air.

Specification of the optimal gas metal arc welding (GMAW) parameters to enhance the mild steel strength (MS1018)

Arc fusion processes, such as high-efficiency gas metal arc welding (GMAW), have become increasingly prevalent in various industries. To optimize the GMAW parameters and enhance the strength of MS 1018, Monika and Chauhan conducted experiments using the low carbon steel filler wire (ER 70 S6). They used a Taguchi L9 OA (orthogonal array) to generate test data focusing on 3 GMAW parameters such as gas flow rate, arc voltage, and welding current. The performance characteristics considered were tensile strength (TS), weld zone hardness (WZH), and heat-affected zone hardness (HAZH). The effect of GMAW parameters investigated using the S/N (signal-to-noise ratio) transformation of individual test data, which is valid to account for variations observed in repeated tests. By conducting a thorough analysis of variance (ANOVA) on this transformed data, they were able to identify the optimal GMAW parameters for achieving high TS, WZH, and HAZH. Given that HAZH exhibited higher values than WZH, it was evident that TS had the most significant impact on the GMAW process. Consequently, the researchers established empirical relationships for TS, WZH, and HAZH in terms of the GMAW parameters. Their test data aligned reasonably well with the expected range of performance indicators, supporting the validity of their findings. Overall, Monika and Chauhan’s modified Taguchi approach, based on the L9 OA, allowed them to efficiently conduct a limited number of tests while obtaining comprehensive information on the optimal GMAW parameters for enhancing the strength of MS 1018.

Fast multi-objective optimization design of gas turbine L-inlet duct

With ever-increasing demand for high efficiency and high stability gas turbine under the goal of carbon neutrality, the design of L-inlet duct has set stricter demands for low pressure loss and low flow distortion. No general optimization guidelines on both pressure loss and distortion for L-inlet duct were found in open literature. Four geometry parameters including inlet width, inlet length, contraction geometry angle and truncated cone geometry angle are explored for their effects on the trends of pressure loss and flow distortion. Optimization geometry parameters of the L-inlet duct are analysed, and the flow characteristics are thoroughly examined. The flow field characteristic of ΔPt, DC60, SC60 from surrogate model are validated by CFD, the relative errors are 0.37%, −3.92% and 1.75%, respectively. At the design point EF = 35 comparing with original scheme of the L-inlet duct, ΔPt decreases 21.14%, DC60 decreases 45.37%, and SC60 decreases 38.7%. For all off design conditions, the optimization results are better than original scheme. It is estimated that gas turbines can achieve a 0.144% reduction in power loss and a 0.333% improvement in surge margin.

Studying the Adsorption of Gas Molecules and Defects on Modulating the Electronic Transport Characteristics of Monolayer Penta-BN2-Based Devices.

Two-dimensional atomic layer materials, as an important part of the post-Moore era, have recently become an ideal choice for the preparation of high-efficiency, low-power, and miniaturized gas sensors. In this work, our study utilized density functional theory and the nonequilibrium Green's function method to investigate the electronic properties of the pentagonal BN2 (P-BN2) monolayer, as well as its gas-sensing properties for organic and inorganic gases. We also investigated how defects affect the quantum transport properties of the P-BN2-based device. Our findings demonstrate that the CO, H2S, NH3, SO2, C2H5OH, C3H6OH, CH3OH, and CH4 undergo physisorption on the P-BN2 monolayer, while NO, NO2, C2H2, C2H4, and HCHO undergo chemisorption. Then, we analyzed the impact of gas molecules chemisorbed on the P-BN2 monolayer on the electronic transport properties of the P-BN2-based gas sensor. When these five gas molecules are adsorbed, the current of the P-BN2-based gas sensor is greatly reduced. In addition, the effect of defects on the quantum transport properties of the P-BN2-based device is investigated. The results indicate that defects of N, B, and BN atoms lead to a decrease in the current of P-BN2-based nanodevices. Moreover, both the adsorption of gas molecules and the formation of vacancy defects leading to a decrease in device current can be revealed by the local device density of states near the zero-bias Fermi level, elucidating their microscopic mechanisms. Finally, gas molecules can also cause a decrease in the current of defect systems. These theoretical studies are of great significance for exploring two-dimensional atomic layer materials as high-efficiency gas sensors.

High-Efficient Gas Nitridation of AISI 316L Austenitic Stainless Steel by a Novel Critical Temperature Nitriding Process

To improve the surface properties of austenitic stainless steels, a thick S-phase layer was prepared by using a novel critical temperature nitriding (CTN) process. The properties of the thick S-phase layer were optimized by controlling the process parameters. The microstructures and phase compositions of CTN-treated layers were characterized by the optical microscope, scanning electron microscope and X-ray diffraction, respectively. The surface properties, including corrosion and wear resistance, were systematically investigated by the electrochemical workstation, micro-hardness tester and ball-on-disk tribometer, respectively. The results showed that a thick S-phase layer with a thickness of 18 to 25 μm can be fabricated in a short time by critical temperature nitriding, which represented higher efficiency than conventional low-temperature nitriding. Although the most top surfaces of CTN-treated layers contain massive iron nitrides, there are no precipitates in the inner nitrided layer. The electronic work function calculated by first-principles method has confirmed that those iron nitrides had a slight influence on the corrosion resistance of nitrided layers. The optimized CTN-treated layer exhibited a comparable corrosion resistance and wear resistance as the low-temperature nitrided layer. The CTN process is considered a potentially highly efficient surface modification method for austenitic stainless steels.

Switchable operating modes enable low power consumption and improved gas sensing efficiency in MoS2/BP heterojunction

Low power consumption and reliable response are two main requirements for gas sensors to be suitable for emerging Internet of Things and Industrial Internet applications. However, state-of-the-art inorganic chemiresistor-type gas sensors have difficulty overcoming the limitations of high-power consumption. Integrating complementary photovoltaic effect and gas sensing functions in a single heterojunction is an alternative approach. Herein, we present diode-type gas sensors based on two-dimensional heterojunction, which can switch the operating modes by adjusting the bias voltage or illumination condition. At forward bias, the sensor has a high response of 310 and good selectivity, while in self-powered mode, it exhibits an open circuit voltage of 0.36 V, a fast recovery rate (27.3 s), and low power consumption (20 nW). Furthermore, the gas sensing mechanism at room temperature was confirmed by energy potential, photoluminescence, Raman spectra measurements, and the DFT calculations before and after NO2 exposure, indicating that the electron transfer between the heterojunction and NO2 molecules was the dominant factor. The proposed gas sensor with the switchable operating modes may open new avenues for the development of advanced energy-efficient, high-efficiency gas sensing devices, and concepts.

A high-efficiency gas–liquid coupled heat-driven thermoacoustic heat pump

The search for a diversified and sustainable technology for energy utilisation is crucial for reducing the consumption of fossil energy. This research proposed a novel heat-driven thermoacoustic heat pump with a gas–liquid coupled resonator that exhibits high efficiency, compact structure and easy fabrication. A series of theoretical and experimental studies has been performed in this work, including numerical and experimental domestic heating performance, onset characteristics as well as the effects of different liquid masses and high and ambient temperatures on the performance of a heat pump. Results show that the theoretical and experimental heat pump performance exhibit good agreement, with a standard error of about 5%. Moreover, the gas–liquid coupled heat-driven thermoacoustic heat pump has a low onset temperature (70 °C at 3 MPa), offering a wide range of applications for low-grade thermal energy utilisation. With high, ambient and domestic heating temperatures of 300 °C, 10 °C and 50 °C, respectively, a maximum domestic heating power of 18.4 kW is obtained, corresponding to the maximum coefficient of performance of domestic heating based on heating power (COPh) of 1.48. Furthermore, a maximum relative Carnot efficiency of 50.9% and a COPh of 1.31 with a hot-end temperature of 300 °C are achieved under ambient and domestic heating temperatures of −20 °C and 50 °C, respectively. These results present a new domestic heating approach for the utilisation of medium- and low-grade thermal energy.

Clean conversion of pig manure via supercritical water gasification: Hydrogen-enriched syngas generation, mechanisms analysis, and environmental impacts

The energy potential of pig manure (PM) has garnered attention. Supercritical water gasification (SCWG) is proposed to convert PM to H2-enriched syngas without the drying process for wet materials. This paper studied the effect of diverse parameters on H2-enriched syngas production. The results revealed that higher temperatures and alkaline catalysts elevated total gas yield and H2 yield, with the addition of K2CO3 at 620 °C, 30 min, and 6 wt% feed concentration generating the highest total gas yield (36.55 mol/kg), H2 yield (18.89 mol/kg), and mole fraction (51.55%), accompanied by a high gasification efficiency (87.59%). Based on product characterization and thermodynamic analysis, reaction mechanisms were proposed to provide insight into enhancing syngas production, indicating that the suppression of polymerization reactions between cyclic compounds and the promotion of CH4, C2H6, and long-chain alkanes conversion were essential. Further, the environmental impact evaluation showed that heavy metals (Cu, Cr, As, and Zn) were concentrated in solid products by adsorption and passivation. The solid products exhibited negligible environmental hazards. This work showed that PM SCWG realized syngas production as well as heavy metals enrichment and stabilization, which could provide an alternative solution to the clean conversion of other types of organic wastes, especially with high heavy metals content, such as oily sludge and sewage sludge.

Theoretical Basis and Technical Method of Permeability Enhancement of Tectonic Coal Seam by High Intensity Acoustic Wave In Situ

Tectonic coal seams are characterized by soft, low permeability and high gas outburst. The traditional gas control method is the intensive drilling and extraction in this seam, which is not only large in engineering quantity, high in cost, difficult to form holes and low in extraction efficiency, but also easy to induce coal and gas outburst, which is a difficult problem for global coal mine gas control. To solve this difficult problem, the controllable shockwave equipment developed by the author’s team and successfully applied in the practice of permeability enhancement of coal seam, combined with the principles of shock vibration sound wave generation and shock wave attenuation and evolution in the rock stratum, a new idea of loading a controllable shock wave in the roof and floor of coal seam is proposed. The shock wave first attenuates and evolves into a high-strength sound wave in the roof and floor rock stratum, and then enters and loads into the coal seam to achieve the purpose of increasing permeability without damaging the physical properties of the tectonic coal seam and facilitating the opening of the original fractures. According to the new technical ideas, the implementation scheme and key parameters of the gas pre-extraction models in tectonic coal seam are designed, including the penetration drilling, roof and floor horizontal holes, shield tunneling and the high-strength acoustic wave of the working face, which provides a new technical approach to solve the problem of high efficiency and low cost gas extraction in the tectonic coal seam.

Thermodynamic analysis of the thermal and exergetic performance of a mixed gas-steam aero derivative gas turbine engine for power generation

A thermodynamic analysis is performed for an aero derivative gas turbine engine which utilizes steam injection to increase its efficiency. The target was to explore the performance of a high efficiency gas turbine unit for electric power generation without downstream Rankine cycle. A Rankine cycle for exhaust heat recovery is unattractive because of its large response time and cost of investment. The main purpose of this research was to develop a better understanding of how the optimal cycle efficiency is reached, when the steam for injection is generated by use of the turbine exhaust heat. The STIG cycle becomes attractive for grid stabilization because of its low CAPEX and small footprint and response time.A thermodynamic model has been developed to simulate the simple cycle gas turbine, steam generation and effects of steam injection. Reference input parameters for the model are taken for the GE LM6000 turbine as publicly available. The performance of the engine without steam injection as predicted by the model is compared with literature for validation and compares well.The performance of the STIG cycle as a function of operation parameter steam mass flow and design parameters pressure ratio and turbine inlet temperature is investigated and the optimal parameter settings determined. It is found that this type of cycle shows a very specific parameter setting for optimal efficiency. By using steam injection for the chosen turbine and its parameters an efficiency gain of around 11% points and an output power augmentation of 45% can be achieved.

Designing of Ag decorated ZnO catalyst for on-demand and sustainable H2 production at room temperature

Growing energy demand, expansion of population, and fast depletion of fossil fuels motivate the development of feasible and safe ways to store and supply sustainable energy. Hydrogen is regarded as a promising sustainable fuel for addressing global energy and environmental issues due to its high energy efficiency and negligible greenhouse gas emissions. However, hydrogen storage is considered as a stumbling block in the implementation of the hydrogen economy. In this regard, sodium borohydride (SB), a chemical metal hydride is one of the most auspicious material due to its high volumetric hydrogen density, low capital investment, and low potential risk. In the present investigation, Ag NPs decorated ZnO catalyst were prepared by a one-pot strategy in an ethylene glycol (EG) medium. All Ag-NPs decorated ZnO catalysts showed higher activity than pristine ZnO under dark conditions, whereas, flower-like Ag NPs decorated ZnO catalyst exhibited the highest catalytic activity for H2 generation from hydrolysis of SB. A maximum value of 123 mLg−1min-1 as the turnover frequency is obtained with 22 kJ mol−1 activation energy, which is comparable to well-known high-cost NPS like Pt, Pd, and Ru. The prepared sample exhibited good reusability and 100% conversion even after the 5th cycle.

Study on the mechanisms of hydrogen production from alkali lignin gasification in supercritical water by ReaxFF molecular dynamics simulation

Lignin is a major polymer in the black liquor of paper mill and one of the most important components of biomass. Supercritical water gasification (SCWG) technology, which is an efficient and clean method for waste lignin treatment, has a good application prospect. To improve the conversion efficiency of lignin, it is necessary to reveal the detail mechanisms of lignin gasification in supercritical water (SCW). Based on the actual molecular structure of lignin, a model of complex lignin was constructed by using Materials Studio (MS). The effects of different reaction parameters on gasification results were analyzed with the reactive force field molecular dynamics method (ReaxFF MD). The simulation results show that higher reaction temperature and lower reactant concentration lead to higher efficiency of lignin gasification in SCW, and lignin has the highest gasification efficiency at 3500 K and 15 wt%. Additionally, the decomposition pathway of lignin and the generation paths of CO2, H2 were clarified. This work will provide theoretical guidance for further research to improve the SCWG efficiency of lignin.