Tools for the Algorithmic Analysis of Chemical and Biochemical Mechanisms

HCCI

Chemical kinetics applied in Homogeneous Charge Compression Ignition (HCCI)

Wnt

Biochemical Metabolic Networks applied in Cell functions

Tools for the Algorithmic Analysis of Chemical and Biochemical Mechanisms

In this project algorithmic tools will be used for the construction of simplified mathematical models in the next fields:

  • Chemical kinetics applied in Homogeneous Charge Compression Ignition (HCCI)
  • Biochemical Metabolic Networks applied in Cell functions
In both applications the physical systems encountered involve multiscale, large and complex mathematical models and a large number of parameters having a high level of uncertainty. Numerical Simulations of such systems are usuallyvery difficult to perform and their reliability is difficult to estimate.

This action aims at developing Algorithms:

  • for the construction of low dimensional models that can replace the originall large ones, providing similar accuracy
  • for the identification of the dominant physical components which determine the dynamics of the system and must be modeled more accurately than the rest.

These two applications (HCCI) and functions of the cell are chosen due to their current importance, regarding the energy and biotechnology sectors, respectively . In particular, since (HCCI) engines operate with lean fuel mixtures and produce extremely low levels of NOx emission, they are receiving renewed attention from the energy sector. On the other hand, cell functions determine the biochemical and physiological properties of the cell, providing thus the means to understand and influence the various molecular functions of living organisms.

This action is expected to result in:

  • the development of significant algorithmic tools for the analysis of large and complex mathematical models
  • the acquisition of significant physical understanding of the operation ot (HCCI) engines and selected cell functions

People

Researcher: Dimitris A.Goussis, website: (http://users.ntua.gr/dagoussi)

Researcher A: Dimitris T.Maris, website: (http://users.ntua.gr/dmaris)

Researcher B: Dimitris M.Manias, website: (http://users.ntua.gr/dimanias)

Researcher C: Kostas Michos, currently working at Ricardo Deutschland, email: (mihoskon@hotmail.com)

Projects

Chemical kinetics applied in Homogeneous Charge Compression Ignition (HCCI)

HCCI engines were introduced in the 19th century. HCCI engines provide up to a 30-percent fuel savings, while meeting current emissions standards. Since HCCI engines are fuel-lean, they can operate at a Diesel-like compression ratios (>15), thus achieving higher efficiencies than conventional spark-ignited gasoline engines.[1] Homogeneous mixing of fuel and air leads to cleaner combustion and lower emissions. Actually, because peak temperatures are significantly lower than in typical spark ignited engines, NOx levels are almost negligible. Additionally, the premixed lean mixture does not produce soot. Their main disadnantage is that their handling is difficult due to the difficulty in controlling ignition timing. The energy needs today show that the handling of engines and defining the processes that control ignition is of great importance.

Biochemical Metabolic Networks applied in Cell functions

Inside the cell various biochemical mechanisms are developed that include managing of mass and energy. These mechanisms are controlled by a big number of proteins (enzymes), which they react. In this way there are formed biochemical (or metabolical) mechanisms. The metabolical function of the cell is notably robust.This robustness is attributed in the complexity of the dynamic dependance between the various mechanisms that co-exist.The study of this dependance between the basic characteristics of each mechanism attracts great scientific interest in the area of Systems Biology.

Publications

  • P.D. Kourdis and D.A. Goussis, "Hydrogen/Air auto-ignition: algorithmic identification of QSSA and PEA", 4th International Workshop on Model Reduction in Reacting Flows, San Francisco, August 2013. (link)
  • D.T. Maris and D.A. Goussis, "Asymptotic analysis of the Wnt/b-catenin signaling pathway", 3rd International Conference on Mathematical Modeling in Physical Sciences, Madrid, August 2014. (Poster link), (Paper link)
  • D.M. Manias and D.A. Goussis, "The initiation of methane/air autoignition: the important chemical components for various initial conditions", 3rd International Conference on Mathematical Modeling in Physical Sciences, August Madrid, 2014. (Poster link), (Paper link)
  • D.J. Diamantis, D.C. Kyritsis and D.A. Goussis, "The reactions supporting or opposing the development of explosive modes: auto-ignition of a homogeneous methane/air mixture", Proc. Combustion Institute, 35:267-274, 2015. (link)
  • D.T. Maris and D.A. Goussis, "The "hidden" dynamics of the Rossler attractor", Physica D, 295-296:66-90, 2015. (link)
  • D.A. Goussis, "Model reduction: when Singular Perturbation Analysis simplifies to Partial Equilibrium Approximation", Combustion and Flame, 162:1009-1018, 2015. (link)
  • D.M. Manias, Efst.-Al. Tingas and D.A. Goussis, "Algorithmic identification of the reactions that support or oppose the development of explosive modes in n-heptane/air autoignition", 7th European Combustion Meeting, March 2015, Budapest, Hungary. (Poster link), (Paper link)
  • Efst.-Al. Tingas and D.A. Goussis, "The explosive dynamics during the autoignition of a DME/Air mixture", 15th Intl. Conf. Numerical Combustion, April 19-22, 2015, Avignion, France.

  • Efst.-Al. Tingas , T. Turanyi and D.A. Goussis, "The explosive dynamics in the vicinity of the third explosion limit in H2/air autoignition", 15th Intl. Conf. Numerical Combustion, April 19-22, 2015, Avignion, France.

  • Efst.-Al. Tingas, D.C. Kyritsis and D.A. Goussis, "Autoignition dynamics of DME/air and EtOH/air homogeneous mixtures", 9th Mediterranean Combustion Symposium, June 7-11, 2015, Rhodes, Greece.

  • D.J. Diamantis, E. Mastorakos and D.A. Goussis, "H2-air autoignition: The nature and interaction of the developing explosive modes", Combustion Theory and Modelling, 19:382-433, 2015. (link)
  • D.M. Manias, D.J. Diamantis and D.A. Goussis, "Algorithmic identification of the reactions related to the initial development of the time scale that characterizes CH4/air autoignition", J. of Energy Engineering, 141:C4014015, 2015. (link)
  • Efst.-Al. Tingas, D.C. Kyritsis and D.A. Goussis, "Autoignition dynamics of DME/air and EtOH/air homogeneous mixtures", Combustion and Flame, 162:3263-3276, 2015. (link)
  • "The mechanism by which CH2O and H2O2 additives affect the autoignition of CH4/air mixtures", D.M. Manias, E.Al. Tingas, C.E. Frouzakis, K. Boulouchos and D.A. Goussis , Combustion and Flame, 164:111-125, 2016. (link)