Stochastic Simulation and Single Events Kinetic Modeling: Application to Olefin Oligomerization

Abstract

International audienceIn order to handle a tractable network for complex reaction systems such as oligomerization, stochastic tools are applied to reduce the reaction mechanism. The particularity of this work is that quantitative single event kinetic modeling constants are used to generate a network which correctly describes the dynamic behavior of the studied reacting system. By using the stochastic method, which is based on a probabilistic approach, we can avoid the generation of improbable reaction paths in order to reduce the network expansion. Comparison with a classical limited network shows that the proposed network generation technique can be more reliable. Alongside, the stochastic simulation algorithm can be used as a method of simulation instead of the deterministic method because of the huge size of the oligomerization network

A Review of Kinetic Modeling Methodologies for Complex Processes

“…At IFPEN, this methodology has been applied to: -paraffin isomerization Surla et al, 2004Surla et al, , 2011, -olefin oligomerization Shahrouzi et al, 2008), -catalytic reforming , -hydrocracking (Schweitzer et al, 1999;Valéry et al, 2007;Mitsios et al, 2009;Guillaume et al, 2011). In the single-event methodology, the level of detail is very high, since the transformations on the acid sites concern the elementary steps between carbenium ions.…”

“…This modeling approach has been applied for acid-catalyzed processes such as: -isomerization (Guillaume et al, 2003a,b,c;Surla et al, 2004Surla et al, , 2011, -alkylation (Martinis and Froment, 2006), -olefin oligomerization Shahrouzi et al, 2008;Toch et al, 2015), -methanol-to-olefins Froment, 2001a,b, 2004;Kumar et al, 2013a,b), -catalytic reforming (Sotelo-Boyás and Froment, 2009;Cochegrue et al, 2011), -catalytic cracking Dewachtere et al, 1999;Beirnaert et al, 2001;Moustafa and Froment, 2003;Quintana-Solórzano et al, 2005, 2007a,b, 2010Xue et al, 2014), -hydrocracking (Baltanas and Froment, 1985;Baltanas et al, 1989;Vynckier and Froment, 1991;Svoboda et al, 1995;Schweitzer et al, 1999;Martens and Froment, 1999;Martens et al, 2000Thybaut et al, 2001Thybaut et al, , 2009Thybaut and Marin, 2003;Laxmi Narasimhan et al, 2003a, 2007Chavarría-Hernández et al, 2004Valéry et al, 2007;Kumar and Froment, 2007a,b;Chavarría-Hernández and Ramírez, 2009;Mitsios et al, 2009;Choudhury et al, 2010;Vandegehuchte et al, 2012Vandegehuchte et al, , 201...…”

“…Indeed, using such a rigorous network reduction method avoids the problems related to the diversity of feedstocks, unlike a priori relumping of species, also known as early lumping, which is generally a 'blind' lumping approach devised to cope with the lack of component-based analytical data and where empirical kinetics do not account for the composition of the lumps. Reduction techniques may also use stochastic network generation (Faulon and Sault, 2001;Mizan et al, 1998;Shahrouzi et al, 2008), or seeding and deseeding techniques Joshi et al, 1999;Watson et al, 1996).…”

Single Event Kinetic Modelling without Explicit Generation of Large Networks: Application to Hydrocracking of Long Paraffins

“…The single event methodology has already been extensively described in the literature. This acid-catalyzed modelling approach has been applied to isomerization (Guillaume et al, 2003a;Surla et al, 2004Surla et al, , 2011, alkylation (Martinis and Froment, 2006), olefin oligomerization (Guillaume, 2006;Shahrouzi et al, 2008), methanol-to-olefins Froment, 2001a, b, 2004;Al Wahabi and Froment, 2004;Froment, 2005), catalytic reforming (Sotelo-Boyás and Froment, 2009;Cochegrue et al, 2011), catalytic cracking (Feng et al, 1993;Dewachtere et al, 1999;Beirnaert et al, 2001;Moustafa and Froment, 2003;Froment, 2005;Quintana-Solórzano et al, 2005, b, 2010 and hydrocracking (Baltanas and Froment, 1985;Baltanas et al, 1989;Vynckier and Froment, 1991;Svoboda et al, 1995;Schweitzer et al, 1999;Martens and Froment, 1999;Martens et al, 2000Thybaut et al, 2001Thybaut et al, , 2009Thybaut and Marin, 2003;Laxmi Narasimhan et al, 2003a, b, 2004, 2006Chavarría-Hernández et al, 2004Kumar and Froment, 2007a, b;Chavarría-Hernández and Ramírez, 2009;Mitsios et al, 2009;Choudhury et al, 2010).…”

Development of a General Modelling Methodology for Vacuum Residue Hydroconversion

“…The limitations of lumped models motivated the development of more detailed kinetic models containing molecule-based reaction pathways [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19]. Such models expect a molecular description of the feedstock, however.…”