Integrated environment UCMO.





       Integrated environment UCMO-universal computer model in

the  Operations,-  permits  to  decide  problems as inorganic,

physical chemistry,  as problem physical engineering.  In  the

basis    UCMO    a    method   of   comparative   account   of

physical-chemical  properties  of  substances  (  see   files:

"halogen.mcd  )lies  and  analogue  of a principle of symmetry

P.Curie( " the elements of symmetry of the reasons  should  be

repeated and i results " ) .

       A physical-chemical sense of increments in  methods  of

comparative  account,  set  by  regressions  and diskriminants

functions or hierarchical vectors,  is defined by a electronic

structure of quasiatoms of substance and is set polinoms of Ch

bishev,  the factors  of  which  describe  invariant,  linear,

square-law  change of energy quasiatom for s,  p,  d electrons

with magnetic quantum numbers at m=0,1,2 from size quasiimpuls

on  a card of distribution of electronic bands ( KREP-analogue

of a zone structure ) at size of energy Fermi- EF (  see  file

"krep2.  mcd  "  )  .These  of  13  significances  of  factors

Chebisheva and the energy Fermi make a database in the form of

files: for the vectors "element.dat".,for matrix "element.prn"

or  compounds   of   elements,   for   example:   "BN.prn",for

fulfilments  of  operations  in  the program by commands:READ,

READPRN.

        The elementary  example  of  use  KREP  for  revealing

catalyse  of activity of elements in reaction of decomposition

H2O2 is illustrated by the program: "katalyse.mcd". By analogy

following problems in the area are decided:

     a.inorganic chemistry:  a prediction of a opportunity  of

synthesis  of  compounds  and  its  properties  in a threefold

system ( syntez6.  mcd );a opportunity of synthesis  substance

in a binary system with given properties ( lns.mcd );  account

of  prop  rties  of  binary  refractory  compounds(  meb.mcd);

account  of  properties  of  compounds  of  a binary structure

(lnb.mcd );account of properties oxides( lno.mcd );

     b.physical-chemistry: account  of  a power and defects of

refractory compounds ( defects.mcd );  account of a  gear  and

direction  of reaction of synthesis of compounds in a mix firm

( solreme.mcd );  forecasting as a crystal structure of formed

compounds    (    kryst.mcd   );   forecasting   of   reaction

krystallisation,   wide,narrow   area    gomogenise-perdi.mcd;

forecasting  of  the  area and parameters solution of a system

(rsl.mcd );

     c.physical engineering -forecasting of physico-mechanical

properties  of  environment:  a  glass ( sklo.mcd );  ceramics

(ceramic.mcd );  steel ( steel.mcd ); a concrete (beton.mcd );



                            - 2 -

aluminium  alloys,  rafiniration of the aluminium from natrium

(alloys.mcd);  optimization of technology of reception of film

covers   (   films.mcd   );influence   of   high  pressure  to

physico-chemical properties of materials  (carbides,  nitrids,

silicides ) - ( hpress1.  mcd;  hpress2. mcd ); forecasting of

properties of organic and medicinal substances ( klop.mcd );

     d. mathematical models in  the  description  of  chemical

accounts,  kinetics  of  the  phenomena  in chemical processes

(atom.mcd;  atomplot.mcd; poli.mcd;Fokker.mcd; topochem.mcd ),

as   well   as  for  the  description  dispersias  of  optical

properties of sub tances on model Kramers-Kronigs (kramkut.mcd

),decision  geochemstry  of  a  problem  of elements in earth,

solar system ( geochem.mcd );

     e. statistical  of  categories for accounts in operations

with files,  for example, physico-chemical given for revealing

necessary and sufficient form of the description of properties

of materials ( stat1.  mcd;  stat2.  mcd;  diskr1. mcd;Diskr2.

mcd;

     Integrated environment  UCMO  can  be  recommended as for

special prognosis of the scientific purposes,  as as  peculiar

training   for   reception  by  a  student  of  the  items  of

information  on  fundamental  disciplines  of   a   chemistry,

physics,  mathematicians ith reference to study of a structure

of substance,  purchase of experience within the framework  of

designing  of  materials and compositions of environments of a

organic and inorganic nature.

     Therefore UCMO-it  means  not  only  for the experimental

user,  of work having by skills with a personal  computer,  as

possessing by methods physical engineering,but also for those,

who by a method of dialogue with  a  computer  would  like  to

acquire  ex  erience  of  work  on  account  of  properties of

materials as  periodic  function  of  a  electronic  structure

quasiatoms, making by given substance, material, composite.

     By virtue of this integrated by  environment  UCMO  is  a

"alloy"of physics,  chemistry,  mathematicians under condition

of elementary skills of computer.  UCMO can be used  including

as the manual for the students,  since junior rates,  not only

universi y,  but also technical HIGH SCHOOLS as  chemical,  as

not  chemical  structure,  in  the  programs  of  which enough

attention the rate physical engineering is given.

     UCMOMCDR-consists of   284   files,   but   takes  whole  1,2

 Mbytes.  I.e.can place on a  diskette  of  3.5  inches  

 ( 1.44Mbytes ),having,  up to 200 kilobytes

 of the free space for record necessary remarks. Has necessary

 service  services  fo  a conclusion of results on printers of

 the various marks as in the form of text,  as in the form  of

 the schedules.







                            - 3 -



             Recommended  educational  literature:





       1. S.A.Kutolin, E.G.Smirnova. A electronic structure of

      atoms  of  elements  of a periodic system in a condensed

      condition.  Novosibirsk:NIIGT,  1976.-33 p.(  methodical

      development ).

       2. S.A.Kutolin,  S.N.Komarova.  Concept about  chemical

      affinity.Novosibirsk:  NIIGT,  1985.-30 p.  ( methodical

      development ).

       3. S.A.Kutolin,  N.I.Bojkin,  E.G.Smirnova.  Account of

      energy of chemical changes and elements of a  chemistry.

      Novosibirsk:NIIGT,  1987.-35p.(  manual ).

       4. A.M.Kim,  S.A.Kutolin.  Quanto-chemical accounts and

      computers modeling of properties of organic compounds.

      Novosibirsk: NGPU, 1992.-115 p.( manual ).



               Technological  literature:



        1. D.I.Chernobrovkin,S.A.Kutolin.  Materials for  film

      microcircuits.Kuibischev:KAI,1977.-97p.

        2. S.A.Kutolin,  D.I.Chernobrovkin.  Films Engineering

      of rare compounds.  M.:  Metallurgy,  1981.-178  p.

        3. S.A.Kutolin,  A.I.Nejch.  A physical chemistry of a

      colour    glass.    M.:Strojizdat,1988.-294p.

        4. I.N.Francevich,S.A.Kutolin. A method calculation of

      a  power  electronic structure and influence on her high

      pressure.  // Influence of high pressure  to  substance.

      Kiev: Naukova Dumka, 1987.-ch.7.-p.91-109.

        5. A.M.Kim,  S.A.Kutolin. The theory KLOP and computer

     modeling of properties of organic compounds. Novosibirsk:

     NGPU,1992.-120p.

        6. B.W.Erofeev, S.A.Kutolin, G.S.Tretjakova and other.

     Work   in   the   field   of   computer   modeling    the

     physico-chemical   nature  of  medical  action  of  means

     depending on a  structure  and  structure  functional its

     group.-DAN Russia,1992.-t.325.-N 1-4.



     P.S.See files:*.dok;*.dks.



      telephone ( fax ): +007 / 383-2-245-914.

      E-mail:sak@chem.sibgarw.nsk.su

             kutolin@stu.ru

      Prof.Dr.habil.S.A.Kutolin