Chem Bal

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Chem Bal

MolW H 1.0079 He 4.0026 Li 6.941 Be 9.0122 B 10.81 C 12.011 N 14.0067 O 15.9994 F 18.9984 Ne 20.179 Na 22.9898 Mg 24.305 Al 26.9815 Si 28.086 P 30.9738 S 32.06 Cl 35.453 Ar 39.948 K 39.098 Ca 40.08 Sc 44.9559 Ti 47.9 V 50.9414 Cr 51.996 Mn 54.938 Fe 55.847 Co 58.9332 Ni 58.7 Cu 63.546 Zn 65.38 Ga 69.72 Ge 72.59 As 74.9216 Se 78.96 Br 79.904 Kr 83.8 Rb 85.4678 Sr 87.62 Yt 88.9059 Zr 91.22 Nb 92.9064 Mo 95.94 Tc 98.9062 Ru 101.07 Rh 102.9055 Pd 106.4 Ag 107.868 Cd 112.4 In 114.82 Sn 118.69 Sb 121.75 Te 127.6 I 126.9045 Xe 131.3 Cs 132.9054 Ba 137.34 La 138.9055 Ce 140.12 Pr 140.9077 Nd 144.24 Pm 147 Sm 150.4 Eu 151.96 Gd 157.25 Tb 158.9254 Dy 162.5 Ho 164.9304 Er 167.26 Tm 168.9342 Yt 173.04 Lu 174.97 Hf 178.49 Ta 180.9479 W 183.85 Re 186.207 Os 190.2 Ir 192.22 Pt 195.09 Au 196.9665 Hg 200.59 Tl 204.37 Pb 207.2 Bi 208.9804 Po 210 At 210 Rn 222 Fr 223 Ra 226.0254 Ac 227 Th 232.0381 Pa 231.0359 U 238.029 Np 237.0482 Pu 244 Am 243 Cm 247 Bk 247 Cf 251 Es 254 Fm 257 Md 258 No 259 Lr 262 Rf 261 Db 262 Sg 266 Bh 264 Hs 277 Mt 2681092 mat :

Singular value decomposition. A SVD.DN S U V' 13 mat A dn_LinAlgSVD transpose : U - S V' - transpose 13 mat 21 line :

Null space A tol null U S V 13 mat A SVD.DN : r S tol > vectorize sum : V 1 V rows range r 1 + (V cols range el 31 line :

A null A TOL null 11 line :

Molecular mass from a compound. x ChemMass X x ChemAtoms : M 0 : k 1 X rows range M M X k 2 el MolW X k 1 el 1 findrows 2 el * + : for M kg mol / * 41 line :

UChars ABCDEFGHIJKLMNOPQRSTUVWXYZ :

LChars abcdefghijklmnopqrstuvwxyz :

NChars 1234567890 :

Compostion from a chemical formula Σ ChemAtoms Σ IsString k 1 : r 0 : M 0 : S Σ strrep concat : 14 mat k S strlen < UChars S k 1 substr findstr 1 - ≡ j 1 : NChars S k j + 1 substr findstr 1 - ≠ j j 1 + : while Digits M r 2 el S k j substr str2num : k k j + : 13 mat 31 line LChars S k 1 + 1 substr findstr 1 - ≡ UChar r r 1 + : M r 1 el S k 1 substr : M r 2 el 1 : k k 1 + : 15 mat LChar r r 1 + : M r 1 el S k 2 substr : M r 2 el 1 : k k 2 + : 15 mat if if while 21 line M Σ augment : k 1 Σ length range A Σ k el ChemAtoms : R0 M rows : r 1 A rows range R 1 M rows 1 + (range R M rows > (M R 1 el A r 1 el ≡ (| break continue if for M R 1 el A r 1 el : M R k 1 + el A r 2 el : 31 line for 31 line for 21 line if M 21 line :

Balance a chemical equation C0\0024\ ra ChemBal C0\0024\ rows 1 ≡ C\0024\ C0\0024\ ChemAtoms : C\0024\ C0\0024\ : if C C\0024\ 2 C\0024\ rows 2 C\0024\ cols submatrix : B C null : ra 0 ≡ Need to improve this part B B B abs vectorize min / : B B 9 round vectorize : b B numden 2 el vectorize : a 1 : k 1 b length range a a b k el * : for B a B * : B B 0 round vectorize : 81 line B B ra * 0 round vectorize : if S B cols 1 matrix B transpose augment : r c N B r c el abs 1 ≡ B r c el abs num2str if : c 1 B cols range s 12 mat : s k str s k el 1 s k el strlen 3 - substr : r 1 B rows range ChemSign B r c el * 0 < s 1 el s 1 el r c N C\0024\ 1 r 1 + el + concat : s 2 el s 2 el r c N C\0024\ 1 r 1 + el + concat : if for S c 1 el s 1 str -> s 2 str concat strrep : 41 line for S 81 line :

C0\0024\ ChemBal C0\0024\ 0 ChemBal 11 line :

ChemSign 1 :

TOL 107 -^:

Examples

Molecular Mass

Fe2O3 ChemMass 159.6922 kg mol / *

Balancing equations using null space

R Fe O2 Fe2O3 13 mat :

R ChemAtoms Fe O2 Fe2O3 Fe 102 O 02334 mat

R ChemBal 2 Fe2O3 -> 4 Fe + 3 O2 432 - 14 mat

ChemAtoms give the matrix for solve for the null space, which can be rounded to integer values. Positive values are products, negative are reactants. You can change this with 'ChemSign:=-1.

C R ChemAtoms 23 range 24 range el null : 0.7428 0.5571 0.3714 - 31 mat

5.3852 C * 0 round vectorize 432 - 31 mat

R C2H6 O2 CO2 H2O 14 mat :

R ChemAtoms C2H6 O2 CO2 H2O C 2010 H 6002 O 022145 mat

R ChemBal 4 CO2 + 6 H2O -> 2 C2H6 + 7 O2 274 - 6 - 15 mat

R C2H6 O2 CO2 H2O 14 mat :

R ChemAtoms C2H6 O2 CO2 H2O C 2010 H 6002 O 022145 mat

R ChemBal 4 CO2 + 6 H2O -> 2 C2H6 + 7 O2 274 - 6 - 15 mat

R NaOH H2SO4 Na2SO4 H2O 14 mat :

R ChemBal Na2SO4 + 2 H2O -> 2 NaOH + H2SO4 211 - 2 - 15 mat

R NaCl SO2 H2O O2 Na2SO4 HCl 16 mat :

R ChemBal 2 Na2SO4 + 4 HCl -> 4 NaCl + 2 SO2 + 2 H2O + O2 422115 mat

ToDo: include parenthesis into compounds. Right now you can't.

Balance

K4Fe(CN)6 + 6 H2SO4 + 6 H2O = 2 K2SO4 + FeSO4 + 3 (NH4)2SO4 + 6 CO

R K4FeC6N6 H2SO4 H2O K2SO4 FeSO4 N2H8SO4 CO 17 mat :

A R ChemAtoms : K4FeC6N6 H2SO4 H2O K2SO4 FeSO4 N2H8SO4 CO K 4002000 Fe 1000100 C 6000001 N 6000020 H 0220080 S 0101110 O 041444188 mat

R ChemBal K4FeC6N6 + 6 H2SO4 + 6 H2O -> 2 K2SO4 + FeSO4 + 3 N2H8SO4 + 6 CO 1 - 6 - 6 - 215 mat

Two solutions: I don't know what can do here very well because usually it means that can be more than one reaction, but I don't uderstand this case..

R CO CO2 H2 CH4 H2O 15 mat :

C\0024\ R ChemAtoms : CO CO2 H2 CH4 H2O C 11010 O 12001 H 0024246 mat

C R ChemAtoms 24 range 26 range el null : 0.662790490127092 0.353286470586764 - 0.351617456828673 - 0.429019197409211 0.581901643066585 0.656217377876552 0.311173033298419 - 0.075732726822447 - 0.040444423530254 0.504751924231658 - 52 mat

No solutions: Here the error msg it's ok, can't be reactions with this compounds.

R FeS2 HNO3 Fe2S3O12 NO H2SO4 15 mat :

R ChemBal #

R ChemAtoms FeS2 HNO3 Fe2S3O12 NO H2SO4 Fe 10200 S 20301 H 01002 N 01010 O 03121466 mat

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