Project acronym DYNPOR
Project First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials
Researcher (PI) Véronique Van Speybroeck
Host Institution (HI) UNIVERSITEIT GENT
Call Details Consolidator Grant (CoG), PE4, ERC-2014-CoG
Summary Chemical transformations in nanoporous materials are vital in many application domains, such as catalysis, molecular separations, sustainable chemistry,…. Model-guided design is indispensable to tailoring materials at the nanometer scale level.
At real operating conditions, chemical transformations taking place at the nanometer scale have a very complex nature, due to the interplay of several factors such as the number of particles present in the pores of the material, framework flexibility, competitive pathways, entropy effects,… The textbook concept of a single transition state is far too simplistic in such cases. A restricted number of configurations of the potential energy surface is not sufficient to capture the complexity of the transformation.
My objective is to simulate complex chemical transformations in nanoporous materials using first principle molecular dynamics methods at real operating conditions, capturing the full complexity of the free energy surface. To achieve these goals advanced sampling methods will be used to explore the interesting regions of the free energy surface. The number of guest molecules at real operating conditions will be derived and the diffusion of small molecules through pores with blocking molecules will be studied. New theoretical models will be developed to keep track of both the framework flexibility and entropy of the lattice.
The selected applications are timely and rely on an extensive network with prominent experimental partners. The applications will encompass contemporary catalytic conversions in zeolites, active site engineering in metal organic frameworks and structural transitions in nanoporous materials, and the expected outcomes will have the potential to yield groundbreaking new insights.
The results are expected to have impact far beyond the horizon of the current project as they will contribute to the transition from static to dynamically based modeling tools within heterogeneous catalysis
Summary
Chemical transformations in nanoporous materials are vital in many application domains, such as catalysis, molecular separations, sustainable chemistry,…. Model-guided design is indispensable to tailoring materials at the nanometer scale level.
At real operating conditions, chemical transformations taking place at the nanometer scale have a very complex nature, due to the interplay of several factors such as the number of particles present in the pores of the material, framework flexibility, competitive pathways, entropy effects,… The textbook concept of a single transition state is far too simplistic in such cases. A restricted number of configurations of the potential energy surface is not sufficient to capture the complexity of the transformation.
My objective is to simulate complex chemical transformations in nanoporous materials using first principle molecular dynamics methods at real operating conditions, capturing the full complexity of the free energy surface. To achieve these goals advanced sampling methods will be used to explore the interesting regions of the free energy surface. The number of guest molecules at real operating conditions will be derived and the diffusion of small molecules through pores with blocking molecules will be studied. New theoretical models will be developed to keep track of both the framework flexibility and entropy of the lattice.
The selected applications are timely and rely on an extensive network with prominent experimental partners. The applications will encompass contemporary catalytic conversions in zeolites, active site engineering in metal organic frameworks and structural transitions in nanoporous materials, and the expected outcomes will have the potential to yield groundbreaking new insights.
The results are expected to have impact far beyond the horizon of the current project as they will contribute to the transition from static to dynamically based modeling tools within heterogeneous catalysis
Max ERC Funding
1 993 750 €
Duration
Start date: 2015-08-01, End date: 2020-07-31
Project acronym MMS-II
Project The Mamlukisation of the Mamluk Sultanate II: historiography, political order and state formation in fifteenth-century Egypt and Syria
Researcher (PI) Jo Van Steenbergen
Host Institution (HI) UNIVERSITEIT GENT
Call Details Consolidator Grant (CoG), SH6, ERC-2015-CoG
Summary MMS-II pursues the hypothesis that the Mamluk sultanate was a cultural product constructed in the interaction between state formation and historiography. MMS-II follows up from the ERC-project MMS' focus on the social production of power networks in the Syro-Egyptian sultanate between the 1410s and 1460s, but it does so by directing the themes of political history and Arabic historiography towards entirely new, unexplored horizons. Current understanding of the late medieval Middle East continues to rely heavily on the rich Arabic historiographical production of the period. However, the particular nature, impact and value of this highly politicized historiography remains hugely underexplored and underestimated. MMS-II aims to remedy this, by arguing with and beyond instead of against or outside of this historiography’s subjectivities. It wants to understand its texts as products of particular socio-cultural practices and, at the same time, as a particular type of actors in such practices. Analytically, state formation will be prioritised as one extremely relevant patterned set of effects of such practices. Heuristically, the project will focus on practices related to claims of historical truth and order, asking how Arabic historiographical texts written between the 1410s and the 1460s related to the regularly changing social orders that were produced around the different sultans of these decades. My main hypothesis is that of these texts' active participation in the construction of a particular social memory of one longstanding sultanate of military slaves (‘Mamlukisation’). MMS-II has three specific objectives: the creation of a reference tool for Arabic historiographical texts from the period 1410-1470; the in-depth study of particular sets of these texts; the analysis of political vocabularies in these texts. By thus exploring the inter-subjective re/production of Arabic historiography MMS-II will generate a welcome cultural turn in late medieval Islamic history.
Summary
MMS-II pursues the hypothesis that the Mamluk sultanate was a cultural product constructed in the interaction between state formation and historiography. MMS-II follows up from the ERC-project MMS' focus on the social production of power networks in the Syro-Egyptian sultanate between the 1410s and 1460s, but it does so by directing the themes of political history and Arabic historiography towards entirely new, unexplored horizons. Current understanding of the late medieval Middle East continues to rely heavily on the rich Arabic historiographical production of the period. However, the particular nature, impact and value of this highly politicized historiography remains hugely underexplored and underestimated. MMS-II aims to remedy this, by arguing with and beyond instead of against or outside of this historiography’s subjectivities. It wants to understand its texts as products of particular socio-cultural practices and, at the same time, as a particular type of actors in such practices. Analytically, state formation will be prioritised as one extremely relevant patterned set of effects of such practices. Heuristically, the project will focus on practices related to claims of historical truth and order, asking how Arabic historiographical texts written between the 1410s and the 1460s related to the regularly changing social orders that were produced around the different sultans of these decades. My main hypothesis is that of these texts' active participation in the construction of a particular social memory of one longstanding sultanate of military slaves (‘Mamlukisation’). MMS-II has three specific objectives: the creation of a reference tool for Arabic historiographical texts from the period 1410-1470; the in-depth study of particular sets of these texts; the analysis of political vocabularies in these texts. By thus exploring the inter-subjective re/production of Arabic historiography MMS-II will generate a welcome cultural turn in late medieval Islamic history.
Max ERC Funding
2 000 000 €
Duration
Start date: 2017-01-01, End date: 2021-12-31
