Метод самосогласованного поля основ

Метод самосогласованного поля основан на решении уравнения Эдвардсадля функции Грина (статистической суммы) полимерной цепи во внешнем поле. В случае метода Схойтенса-Флира это уравнение решается на дискретной решётке. Рассчитанные функции Грина позволяют получить распределение плотности полимерных компонент в системе, которые, в свою очередь, определяют эффективное поле (потенциал), действующее на мономерные звенья, входящее в уравнение Эдвардса. Итеративно повторяя эту процедуру до достижения неподвижной точки, получают самосогласованное равновесное распределение плотности компонентов в системе в этом эффективном поле, зная которые, можно рассчитать термодинамические характеристики системы (свободную энергию, химические потенциалы компонентов и т.д.). Достоинством метода Схойтенса-Флира является его высокая скорость сходимости, позволяющая рассматривать большие системы, состоящие из полимерных молекул сложной архитектуры. Обобщение этого метода на системы с 2d и 3d симметрией, а также начатое в последние годы при участии авторов данного проекта, обобщение на белковые молекулы, состоящие из большого числа различных аминокислотных остатков, позволит применить данный метод для решения широкого круга новых систем начиная от натуральных нейрофиламентов и кончая синтетическими пептидными дендримерами и дендриграфтами имеющих сложную иерархическую топологию.

Результаты (английский) 1:

Self-consistent field method is based on solving the equation Èdvardsadlâ Green's function (statistical sum) of the polymer chains in the external field. In the case of method Shojtensa-Flira this equation is solved on a discrete lattice. Designed Green's functions allow you to get the density distribution of the polymer component in the system which, in turn, determine the effective field (capacity) acting on the monomeric links included in the equation for Edwards. Iteratively by repeating this procedure until reaching a fixed point, get self-consistent equilibrium density distribution of components in the system this effective field, knowing that it is possible to calculate the thermodynamic characteristics of the system (free energy, chemical potentials of components, etc.). Advantage of method Shojtensa-Flira is its high speed convergence, allowing you to treat large systems consisting of polymer molecules of complex architectures. A generalization of this method on system with 2d and 3d symmetry, as well as developed in recent years, with the participation of the sponsors of the draft, the synthesis of the protein molecules that consist of a large number of different amino acid residues, you can apply this method to a wide range of new systems ranging from natural to synthetic peptide nejrofilamentov dendrimerami and dendrigraftami having a hierarchical topology.

Результаты (английский) 2:

mean field theory based on the solution of the equation Edvardsadlya Green's function (statistical sum) of the polymer chain in the external field. In the case of the method Shoytensa-Flira this equation is solved on a discrete grid. The calculated Green's functions allow to obtain the distribution of the density of the polymer component in the system which, in turn, determine the effective field (potential), acting on the monomer units included in the equation Edwards. Iteratively repeating this procedure until a fixed point is obtained a self-consistent density of the equilibrium distribution of components in the system in the effective field, knowing that the system can calculate the thermodynamic characteristics (free energy, the chemical potentials of components etc.). The advantage of the method Shoytensa-Flira is its high rate of convergence, which allows to consider large systems consisting of polymer molecules with complex architecture. The generalization of this method to systems with 2d and 3d symmetry, as well as initiated in recent years with the participation of the authors of the project, generalization to the protein molecules consisting of a large number of different amino acid residues, allow to use this method for a wide range of new systems from natural neurofilament and ending with the synthetic peptide dendrimers and dendrigraftami with complex hierarchical topology.

Результаты (английский) 3:

mean field theory is based on the solution of the equation эдвардсадля green"s function (statistical amount) polymer chains in the external field. in the case of the method of схойтенса - флира this equation is dealt with on a discrete trellis. calculated as the green provide distribution density polymeric component in the system, which, in turn, determine the effective field (capacity), the мономерные links within the equation of edwards. итеративно repeating this procedure until a fixed point is самосогласованное equilibrium distribution of the density of components in the system, the effective field, knowing that, you can calculate the thermodynamic characteristics of the system (the free energy, the chemical potentials of the components, etc.). strength of схойтенса - флира is its high speed of convergence, to treat large systems consisting of polymeric molecules of complex architecture. the synthesis method of the system with 2d and 3d symmetry, as well as initiated in recent years, with the participation of the sponsors of the draft, the synthesis of the protein molecules, consisting of a large number of different аминокислотных balances will apply this method to address the broad range of new systems, ranging from natural to synthetic пептидными нейрофиламентов дендримерами and дендриграфтами with a hierarchical топологию.