scholarly journals Simulation Experiment of TSR Promotes Cracking of Coal Generation H2S

Geofluids ◽  
2021 ◽  
Vol 2021 ◽  
pp. 1-8
Author(s):  
Qigen Deng ◽  
Yinsheng Du ◽  
Yanjie Yang ◽  
Fajun Zhao
Keyword(s):  
Simulation Experiment ◽  
Reaction System ◽  
Co2 Production ◽  
Hydrocarbon Generation ◽  
Promoting Effect ◽  
Simulation Experiments ◽  
Reaction Systems ◽  
Gaseous Products ◽  
Evolution Characteristics ◽  
High Pressure Reaction

Thermochemical sulfate reduction (TSR) is one of the main contributors to the formation of hydrogen sulfide (H2S) in coal seam strata. Four reaction systems (coal, coal+water, coal+water and MgSO4, and coal+water and MgSO4 and AlCl3) were selected and simulated from 250°C to 600°C with eight temperature steps using a high-temperature and high-pressure reaction device, and the evolution characteristics of the gaseous products of hydrocarbons (methane, C2-5) and nonhydrocarbon gases (CO2, H2, and H2S) were studied. Thermal simulation experiments showed that the TSR led to the reduction of heavy hydrocarbons, and the presence of salts accelerated the evolution of hydrocarbons; SO42-, Al3+, and Mg2+ had a certain promoting effect on the TSR, which increased the total amount of alkane gas, H2S, and CO2 production. Improving the salinity of the reaction system can promote the occurrence of TSR, and water plays a key role in hydrocarbon generation evolution and the TSR.

scholarly journals Catalytic Hydrogenation of Post-Mature Hydrocarbon Source Rocks Under Deep-Derived Fluids: An Example of Early Cambrian Yurtus Formation, Tarim Basin, NW China

2021 ◽  
Vol 9 ◽  
Author(s):  
Huang Xiaowei ◽  
Jin Zhijun ◽  
Liu Quanyou ◽  
Meng Qingqiang ◽  
Zhu Dongya ◽  
...  
Keyword(s):  
Tarim Basin ◽  
Catalytic Hydrogenation ◽  
Simulation Experiment ◽  
Source Rocks ◽  
Early Cambrian ◽  
Simulation Experiments ◽  
Gaseous Products ◽  
Generation Capacity ◽  
Deep Sources ◽  
Catalytic Hydrogenation Process

As a link between the internal and external basin, the deep derived fluids play a key role during the processes of hydrocarbon (HC) formation and accumulation in the form of organic-inorganic interaction. Two questions remain to be answered: How do deep-derived fluids affect HC generation in source rocks by carrying a large amount of matter and energy, especially in post-mature source rocks with weak HC generation capability? Can hydrogen and catalysts from deep sources significantly increase the HC generation potential of the source rock? In this study, we selected the post-mature kerogen samples of the early Cambrian Yurtus Formation in the Tarim Basin of China. Under the catalytic environment of ZnCl2 and MoS2, closed system gold tube thermal simulation experiments were conducted to quantitatively verify the contribution of catalytic hydrogenation to "HC promotion" by adding H2. The catalytic hydrogenation increased the kerogen HC generation capacity by 1.4–2.1 times. The catalytic hydrogenation intensity reaction increased with temperature. The drying coefficient of the generated gas decreased significantly as the increasing yield of heavy HC gas. In the simulation experiment, alkane δ13C becomes lighter after the catalytic hydrogenation experiment, while δ13CCO2 becomes heavier. In the process of catalytic hydrogenation, the number of gaseous products catalyzed by ZnCl2 is higher than that catalyzed by MoS2 under the same conditions, indicating that ZnCl2 is a better catalyst for the generation of gaseous yield. Meanwhile, Fischer-Tropsch synthesis (FFT) reaction was happened in the catalytic hydrogenation process. The simulation experiment demonstrates that hydrogen-rich components and metal elements in deep-derived fluids have significant catalytic hydrogenation effects on organic-rich matter, which improved the HC generation efficiency of post-mature source rocks.

scholarly journals Gas-producing characteristics of coals containing hydrogen sulfide by the thermochemical sulfate reduction

2020 ◽  
Vol 24 (4) ◽  
pp. 2475-2483
Author(s):  
Qigen Deng ◽  
Jingping Yin ◽  
Tao Zhang ◽  
Hao Wang
Keyword(s):  
Hydrogen Sulfide ◽  
Sulfate Reduction ◽  
Simulation Experiments ◽  
Heavy Hydrocarbons ◽  
Gaseous Products ◽  
Thermochemical Sulfate Reduction ◽  
Evolution Characteristics ◽  
Different Temperatures ◽  
Sulfur Containing ◽  
Thermochemical Reaction

It is generally considered that the thermochemical sulfate reduction is one of the main origins of high content of hydrogen sulfide (H2S). Thermochemical sulfate reduction simulation experiments at different temperatures ranging from 200?C to 600?C were carried out to study the output of gaseous products, which include CO2, CH4, H2S, and heavy hydrocarbon (C2-6). Thermochemical sulfate reduction can promote the formation of CH4 and H2S, and can preferentially consume heavy hydrocarbons. The CH4 is difficult to participate in the reaction of formation H2S. The concentrations of CO2 and hydrogen are closely related to the evolution characteristics of H2S. The intermediate sulfur-containing products from thermochemical reaction and thermal cracking of coals can promote the progress of thermochemical sulfate reduction and possible formation of H2S.

scholarly journals SiCaSMA: An Alternative Stochastic Description via Concatenation of Markov Processes for a Class of Catalytic Systems

Mathematics ◽  
2021 ◽  
Vol 9 (10) ◽  
pp. 1074
Author(s):  
Vincent Wagner ◽  
Nicole Erika Radde
Keyword(s):  
Reaction System ◽  
Stochastic Simulation Algorithm ◽  
Test Bed ◽  
Biochemical Reaction Networks ◽  
Full System ◽  
Catalytic Systems ◽  
Reaction Systems ◽  
Sample Paths ◽  
Alternative Description ◽  
Linear Differential

The Chemical Master Equation is a standard approach to model biochemical reaction networks. It consists of a system of linear differential equations, in which each state corresponds to a possible configuration of the reaction system, and the solution describes a time-dependent probability distribution over all configurations. The Stochastic Simulation Algorithm (SSA) is a method to simulate sample paths from this stochastic process. Both approaches are only applicable for small systems, characterized by few reactions and small numbers of molecules. For larger systems, the CME is computationally intractable due to a large number of possible configurations, and the SSA suffers from large reaction propensities. In our study, we focus on catalytic reaction systems, in which substrates are converted by catalytic molecules. We present an alternative description of these systems, called SiCaSMA, in which the full system is subdivided into smaller subsystems with one catalyst molecule each. These single catalyst subsystems can be analyzed individually, and their solutions are concatenated to give the solution of the full system. We show the validity of our approach by applying it to two test-bed reaction systems, a reversible switch of a molecule and methyltransferase-mediated DNA methylation.

Fenton-like reaction system with an analyte-activated catfish effect for enhanced colorimetric and photothermal dopamine bioassay

The Analyst ◽  
2020 ◽  
Author(s):  
Zhengrong Niu ◽  
Hong-Hong Rao ◽  
Xin Xue ◽  
Mingyue Luo ◽  
Xiuhui Liu ◽  
...  
Keyword(s):  
Reactive Oxygen Species ◽  
Advanced Oxidation Processes ◽  
Reaction System ◽  
Reactive Oxygen ◽  
Advanced Oxidation ◽  
Oxygen Species ◽  
Reaction Systems ◽  
Oxidation Processes

Fenton-like reaction systems have been proven to be more efficient as the powerful promoters in advanced oxidation processes (AOPs) due to their resultantly generated reactive oxygen species (ROS) such as...

scholarly journals New exploration strategy in igneous petroliferous basins – Enlightenment from simulation experiments

2018 ◽  
Vol 36 (4) ◽  
pp. 971-985
Author(s):  
Qingqiang Meng ◽  
Jiajun Jing ◽  
Jingzhou Li ◽  
Dongya Zhu ◽  
Ande Zou ◽  
...  
Keyword(s):  
Oil And Gas ◽  
Liquid Hydrocarbon ◽  
Hydrogen Gas ◽  
Source Rocks ◽  
Hydrocarbon Generation ◽  
Simulation Experiments ◽  
Gaseous Hydrocarbon ◽  
Oil And Gas Fields ◽  
Gaseous Hydrocarbons ◽  
Hydrocarbon Productivity

There are two kinds of relationships between magmatism and the generation of hydrocarbons from source rocks in petroliferous basins, namely: (1) simultaneous magmatism and hydrocarbon generation, and (2) magmatism that occurs after hydrocarbon generation. Although the influence of magmatism on hydrocarbon source rocks has been extensively studied, there has not been a systematic comparison between these two relationships and their influences on hydrocarbon generation. Here, we present an overview of the influence of magmatism on hydrocarbon generation based on the results of simulation experiments. These experiments indicate that the two relationships outlined above have different influences on the generation of hydrocarbons. Magmatism that occurred after hydrocarbon generation contributed deeply sourced hydrogen gas that improved liquid hydrocarbon productivity between the mature and overmature stages of maturation, increasing liquid hydrocarbon productivity to as much as 451.59% in the case of simulation temperatures of up to 450°C during modelling where no hydrogen gas was added. This relationship also increased the gaseous hydrocarbon generation ratio at temperatures up to 450°C, owing to the cracking of initially generated liquid hydrocarbons and the cracking of kerogen. Our simulation experiments suggest that gaseous hydrocarbons dominate total hydrocarbon generation ratios for overmature source rocks, resulting in a change in petroleum accumulation processes. This in turn suggests that different exploration strategies are warranted for the different relationships outlined above. For example, simultaneous magmatism and hydrocarbon generation in an area means that exploration should focus on targets likely to host large oilfields, whereas in areas with magmatism that post-dates hydrocarbon generation the exploration should focus on both oil and gas fields. In addition, exploration strategies in igneous petroliferous basins should focus on identifying high-quality reservoirs as well as determining the relationship between magmatism and initial hydrocarbon generation.

scholarly journals The simulation experiment description markup language (SED-ML): language specification for level 1 version 4

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Lucian P. Smith ◽  
Frank T. Bergmann ◽  
Alan Garny ◽  
Tomáš Helikar ◽  
Jonathan Karr ◽  
...  
Keyword(s):  
Simulation Experiment ◽  
Computational Simulation ◽  
Spatial Models ◽  
Software Tools ◽  
Stochastic Simulations ◽  
Biological Research ◽  
Simulation Experiments ◽  
Additional Information ◽  
Parameter Estimations ◽  
Level 1

Abstract Computational simulation experiments increasingly inform modern biological research, and bring with them the need to provide ways to annotate, archive, share and reproduce the experiments performed. These simulations increasingly require extensive collaboration among modelers, experimentalists, and engineers. The Minimum Information About a Simulation Experiment (MIASE) guidelines outline the information needed to share simulation experiments. SED-ML is a computer-readable format for the information outlined by MIASE, created as a community project and supported by many investigators and software tools. The first versions of SED-ML focused on deterministic and stochastic simulations of models. Level 1 Version 4 of SED-ML substantially expands these capabilities to cover additional types of models, model languages, parameter estimations, simulations and analyses of models, and analyses and visualizations of simulation results. To facilitate consistent practices across the community, Level 1 Version 4 also more clearly describes the use of SED-ML constructs, and includes numerous concrete validation rules. SED-ML is supported by a growing ecosystem of investigators, model languages, and software tools, including eight languages for constraint-based, kinetic, qualitative, rule-based, and spatial models, over 20 simulation tools, visual editors, model repositories, and validators. Additional information about SED-ML is available at https://sed-ml.org/.

Networks of Reaction Systems

2020 ◽  
Vol 31 (01) ◽  
pp. 53-71 ◽  
Author(s):  
Paolo Bottoni ◽  
Anna Labella ◽  
Grzegorz Rozenberg
Keyword(s):  
Reaction System ◽  
Reaction Systems

In this paper, we study the behavior (processes) of reaction systems where the context is not arbitrary, but it has its own structure. In particular, we consider a model where the context for a reaction system originates from a network of reaction systems. Such a network is formalized as a graph with reaction systems residing at its nodes, where each reaction system contributes to defining the context of all its neighbors. This paper provides a framework for investigating the behavior of reaction systems receiving contexts from networks of reaction systems, provides a characterisation of their state sequences, and considers different topologies of context networks.

scholarly journals Coarse-graining via EDP-convergence for linear fast-slow reaction systems

2020 ◽  
Vol 30 (09) ◽  
pp. 1765-1807 ◽  
Author(s):  
Alexander Mielke ◽  
Artur Stephan
Keyword(s):  
Detailed Balance ◽  
Reaction System ◽  
Gradient Flow ◽  
Coarse Graining ◽  
Reaction Rates ◽  
Coarse Grained ◽  
Gradient Structure ◽  
Reaction Systems ◽  
Fast Reactions ◽  
Finite State

We consider linear reaction systems with slow and fast reactions, which can be interpreted as master equations or Kolmogorov forward equations for Markov processes on a finite state space. We investigate their limit behavior if the fast reaction rates tend to infinity, which leads to a coarse-grained model where the fast reactions create microscopically equilibrated clusters, while the exchange mass between the clusters occurs on the slow time scale. Assuming detailed balance the reaction system can be written as a gradient flow with respect to the relative entropy. Focusing on the physically relevant cosh-type gradient structure we show how an effective limit gradient structure can be rigorously derived and that the coarse-grained equation again has a cosh-type gradient structure. We obtain the strongest version of convergence in the sense of the Energy-Dissipation Principle (EDP), namely EDP-convergence with tilting.

Buffer capacity in multiple chemical reaction systems involving solid phases

2006 ◽  
Vol 84 (8) ◽  
pp. 1036-1044 ◽  
Author(s):  
Ilie Fishtik ◽  
Igor Povar
Keyword(s):  
Chemical Reaction ◽  
Buffer Capacity ◽  
Reaction System ◽  
Chemical Species ◽  
Abundant Species ◽  
Stoichiometric Coefficient ◽  
Reaction Systems ◽  
Chemical Reaction Systems ◽  
Chemical Reaction System ◽  
Multiple Chemical

The buffer capacity of a chemical species in a multiple chemical reaction system is discussed in terms of a special class of stoichiometrically unique reactions referred to as response reactions (RERs). More specifically, it is shown that the buffer capacity may be partitioned into a sum of contributions associated with RERs. This finding provides a deeper understanding of the factors that determine the buffer capacity. In particular, the main contributions to the buffer capacity come from the RERs involving the most abundant species. Concomitantly, the RERs approach provides a simple stoichiometric algorithm for the derivation and analysis of the buffer capacity that may be easily implemented into a computer software.Key words: buffer capacity, response reaction, heterogeneous system, stoichiometric coefficient.

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