Các vấn đề Hóa học đương đại

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Năm 1900, Nhà toán học người Đức David Hilbert đưa ra 23 bài toán cho các nhà toán học giải quyết trong thế kỷ 20. Quá trình giải quyết các bài toán này đã thúc đẩy toán học phát triển vượt bậc, cả toán lý thuyết và toán ứng dụng. Từ đây xuất hiện những lý thuyết toán học mới hình thành các nhánh mới trong toán học như topology, lý thuyết số, Toán ứng dụng cho vật lý hạt, khoa học mật mã, computing, và thậm chí cho toán trong aircraft design.

Để có cái nhìn tổng quát các vấn đề HÓA HỌC cần giải quyết trong thế kỷ 21, HỘI HÓA HỌC PHÁP đã tập hợp ý kiến các nhà HÓA HỌC và đưa ra những vấn đề sau:

Self organisation

-The prediction of the crystalline structure and polymorphism of small molecules.

-The prediction of phase behaviour in solid-liquid systems.

-The prediction (starting from the molecular formula) of the structure of globular proteins

-Predict the local structure of water in a given environment

-Crystallization. Understanding how crystallization is initiated, and finding out what is the size of the seed ensemble that sets the process going.

-Molecular association and recognition. Controlling and understanding the formation, reactivity and properties of supramolecules and related materials built up by the association of designed subunit molecules.

-Origin of Life. Understanding how self-replicating molecules came to be formed and their mechanism of action.

-The origin of a natural system based on molecular chirality

-Understand chemical evolution

-Why CO2 does not form a network like quartz?


Physical properties

-Prediction of conglomerates

-The prediction (starting from the molecular formula) of the physical properties of the liquids and the molecular solids... in fact breaking the mesoscopic wall between 1 and N.

-Predict solubility of chemicals in water and any other solvent from ab initio methods

-Quantification of asymmetry


Dynamics

-Devise structural methods that allow you to see how enzymes work in real time

-Design of non-invasive chemical probes that report in real time, changes in local
concentration of key bioactive species in living cells with high spatio-temporal resolution: hence define the chemical basis of cell signallling, growth and differentiation (extend to molecular imaging in vivo)

-Dynamic modeling. Computational advances that allow the reactants to be modeled in a solvent (represented as molecules not simply a continuum) with dynamic simulations of reactivity having chemically relevant accuracy on systems of chemically significant size.

-Dynamics in catalysis. Understanding the role of structural excursions from the average chemical structure of an enzyme or synthetic catalyst or other chemically interesting structure on the reactivity

-The rate and kinetic significance of spin surface transitions.

-Understanding time dependant electron transfer

-Spin states. Understanding how alternate spin surfaces interact in real systems, such as metalloenzymes, including an understanding of Weak electronic interactions and their dynamic aspects.

-Complexity. Discovery and understanding of chemical systems with nonlinear responses as a result of complex and even chaotic interactions between diverse species.

Reactivity

-Why the nitrogen oxides don't respect the octet law when the phosphate oxides respect it?

-Why the Beryllium-8 does not exist, even during one microsecond, though it ought exist? Even number of protons, even number of neutrons ?

-Remote functionalization catalysis. Selective catalytic. Functionalization of a molecule at a position remote from existing functionality.

-Activation of methane and alkanes

-Oxidation of non activated alcanes. E.g. methane into methanol, selectively, with a good yield. And the asymmetric version of it

-Compact storage for di-hydrogen for friendly fuel usage

-Efficient storage of electric energy

-Design a priori of efficient catalysts

-N2 activation 70% of the air. Can we use it selectively and cost-efficiently to make organic compounds, e.g. amino acids?

-Stable nitrenes and carbenes Highly reactive and therefore dangerous to use on large scale. What about stabilising templates that would liberate the carbenes or nitrenes only when in contact with the substrate?

-"Clean "reactor" We run reactions in a very messy way, in most cases using organic solvents, and trying to play with thermodynamics and/or kinetics to control reactivity and selectivity. The overal yields of multi-step rocesses are often loosy (<<99%). Can't we imaging runing reactions under totally different conditions (under vaccuum? using nanotechnologies like polymer or mineral reaction supports? others?) to bring each molecule in contact, selectively, cleanly, without any solvents, wastes, auxiliairies, protecting or activating covalent groups, and in a 100% yield?"


Nano

-Nanoparticles and nanostructures. Controlling and understanding the formation and reactivity of nanoparticles and nanostructures together with their significant properties.

-Single molecule experiments. Spectroscopy and reactivity studies on single molecules using advanced experimental techniques.Nano: Can't we imaging running reactions under totally different conditions (under vacuum? Using nano technologies like polymer or mineral reaction supports? others?) to bring each molecule in contact, selectively, cleanly, without any solvents, wastes, auxiliaries, protecting or activating covalent groups, and in a 100% yield?

-In order to, for instance, solubilise insoluble drugs (other than CDs, micelles, nano suspensions, super solvents, emulsions etc): a prodrug that would be formed only when the active is placed in contact with water (so that there is no need to describe and characterize the prodrug, but only the active), and would release the active immediately after administration to patient (so that there is only the active circulating in the plasma).

-Monomolecular reactions : Make only one molecule react with another one...
Note: We may not be that far from being able to do it at the protein level. Potential impact on our future ability to make organic engines, circuits, etc.

-(Really) stable amorphous or glass materials. Stable for ever, whatever the Tg (i.e. fight thermodynamics)

-In the same vein, even though already attempted by several groups/companies: (really) stable nano suspensions for injectable (<200 nm).


Miscellaneous

-"Steath prodrugs" In order to, for instance, solubilise insoluble drugs (other than CDs, micelles, nano suspensions, super solvents, emulsions etc): a prodrug that would be formed only when the active is placed in contact with water (so that there is no need to describe and characterize the prodrug, but only the active), and would release the active immediately after administration to patient (so that there is only the active circulating in the plasma).

-Non intrusive quantitative analysis, including impurity profile and physical form.

-Understand why only few chemistry books can be found in the scientific bookshops besides thousands of mathematics, physics, computer science and biology books.

-Prediction (starting from the molecular structure) of the odor of a molecule. Knowing that the perception of an odor induces a specific cerebral representation, the question is: how to predict the effect of an odorous molecule on the animals and humans behavior?