Multiscale numerical simulation of biomass thermochemical conversion: From atomistic scale to process scale
摘要截稿:
全文截稿: 2019-02-28
影响因子: 4.982
期刊难度:
CCF分类: 无
中科院JCR分区:
• 大类 : 工程技术 - 2区
• 小类 : 应用化学 - 1区
• 小类 : 能源与燃料 - 2区
• 小类 : 工程:化工 - 2区
Overview
The increased concern on energy security and environmental sustainability has posed big not only stress but also opportunity to develop renewable energy resources to complement traditional fossil fuels. Biomass, especially non-food lignocellulosic stuff, has attracted significant attention all over the world in recent years as a renewable energy due to its sufficient supply and zero greenhouse gas emission. Thermochemical conversion, such as pyrolysis, gasification, combustion, and hydrolysis, is one of the most popular approaches to convert low energy-density raw biomass into high energy-density biofuels or power. Compared with other biomass utilization approaches such as biological fermentation, thermochemical conversion can process a large amount (for example tons) of biomass in a very short period (for example several minutes) within a chemical reactor. Though biomass thermochemical conversion has such appealing advantages, currently our understanding of its fundamental mechanisms and engineering application guidelines is rather limited due to the high complexities during the involved processes. Such insufficient understanding has largely hindered the development of advanced and optimized technologies to efficiently utilize biomass. Thus, it is urgent to pave the way to elevate our knowledge of the complex processes within biomass thermochemical conversion.
The nature of biomass thermochemical conversion is multiscale, where a full spectrum from atomistic to process scales are interrelated. Numerical simulation, where fundamental first-principle theories are applied to respective scales and resulted ordinary or partial differential equations are solved in computers, is a very promising way to study the multiscale features of biomass thermochemical conversion. In the last decade, multiscale numerical simulation of biomass thermochemical conversion has seen a blowout with the rapid development of both hardware computational power and software numerical algorithm. Those progresses have greatly complemented pure theoretical and experimental investigations of biomass thermochemical conversion and significantly promote practical applications. Therefore, systematically collecting the leading-edge researches and applications of multiscale numerical simulation of biomass thermochemical conversion would be very beneficial to both scientific and industrial communities to track the state-of-the-art status in this field, no matter the readers are at beginner or professional level. However, after a thorough literature survey, to the bust of our knowledge, no special issues in recent years have been published for this purpose.
The aim of this special issue is to bring together peers in the field of multiscale numerical simulation of biomass thermochemical conversion to report their most up-to-date progress to highlight the future directions. Theoretical derivation, model development, engineering application, and experimental validation of numerical simulation of biomass thermochemical conversion from atomistic scale to process scale are highly welcome. Proposed sub-topics of this special issue include, but are not limited to the following:
1. Quantum mechanics to density functional theory simulation of atom-scale reactions during biomass thermochemical conversion to derive intrinsic and apparent reaction kinetics and associated reactions constants
2. Kinetic Monte Carlo to dissipative particle dynamics simulation of catalysis assisted biomass thermochemical conversion to reveal the effects of catalysis operating conditions
3. Computational fluid dynamics coupled with lumped or detailed reaction kinetics to study physicochemical phenomena below biomass particle scale under thermochemical conversion, such particle shrinkage, temperature and concentration heterogeneity, and porous media flow.
4. Application of different computational fluid dynamics models, such as multi-fluid model and discrete particle model to investigate details of biomass thermochemical conversion inside various chemical reactors for operation and reactor design and optimization.
5. Application of process modeling to quickly estimate the product yields and energy consumption at both reactor and integrated process scales during biomass thermochemical conversion and its subsequent upgrading.
6. High-performance computing aided numerical simulation of large-scale biomass thermochemical conversion and multiscale coupling between different scales
7. Theoretical or experimental validation of numerical results of biomass thermochemical conversion for numerical model development and improvement.
8. State-of-the-art review of multiscale numerical simulation of biomass thermochemical conversion; Perspective on trends and roadblocks of future directions.