Phần Mềm Tính Toán

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Phn mm m phng Materials Studio

Phn mm Materials Studio ca hng Acelerys l mt phn mm ng dng m phng v m hnh ha todin c thit k cho cc nh ha hc v nghin cu vt liu R & D cng nh pht trin dc phm.Materials Studio lm gi m thi gian cn thit gii quyt cc tnh ton phc tp v:

* Cng nghip-ng dng mi trng ha ngi dng

* ng dng k thut m phng lng t v nguyn t * Cng c thng k mnh nhm xc nh cu trc v cc mi quan h lin quan

Materials Studio cung cp mt b ton din cc ng dng khoa hc cho m hnh ha cu trc tinh th v cqu trnh kt tinh; cho php d on tnh cht ca cc phn t, polyme, cht xc tc, v cc vt liu khc; vcho s pht trin ca cu trc v cc tc ng lin quan.

Vi Materials Studio bn c th:

* Gim bt s lng cc th nghim tn km v thng di a ra mt sn phm ra th trng * Gim thiu thi gian cn thit thit lp v gii quyt cc tnh ton phc tp * Gip a ra cc quyt nh ng n trong nghin cu trn mt phm vi rng bao gm cc cht xpolyme, ha cht c bit, vt liu tin tin v pht trin thuc.

Vi phin bn mi nht 5.0 yu cu cu hnh my tnh phi mnh.

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Thit k h thng thp chng ct bng Pro/II

Pro II l phn mm tnh ton chuyn dng trong cc lnh vc cng ngh ha hc ni chung, c bitlnh vc lc ha du, polymer, ha dc y l phn mm tnh ton rt chnh xc cc qu trnh chPro II l sn phm ca SIMSCI, c hnh thnh nm 1967 v c s dng chnh thc vo nm 198bn mi nht hin nay l Pro II 8.1. Pro II vn hnh theo cc modul lin tip, mi thit b c tnh ring l v ln lt tnh cho tng thi b. N

bao gm cc ngun d liu phong ph : th vin cc cu t ha hc, cc phng php xc nh cc nhit ng, tr gip rt mnh trong vic tnh ton cc thit b trong s cng ngh. Pro II l cng phng tnh, c s dng nhm 2 mc ch chnh : Thit k mt phn xng mi (Sizing) Mmt phn xng c xy dng trong thc t nghin cu cc yu t nh hng n s vn hn (Rating) nh : thay i ngun nguyn liu, iu kin vn hnh hoc tiu chun k thut ca sn

Thit k h thng thp chng ct mm chp chng ct hn hp Benzene Toluen c nng sut nhp li0,5 m 3 /h; Nng nhp liu 40% mol bezene; Nng sn phm nh: 90% mol bezene; Nng sy: 10% mol bezene. I/ Xc nh s a l thuyt Bc 1: Nhp thng tin m t vn

Thng tin phn ny th mi ngi t ghi, lm sao cho d nh v m t c vn ang lm.

Bc 2: Nhp cc cu t trong h

Trong bi l: bezene v toluen.

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Bc 3: Nhp m hnh nhit ng

Ty thuc vo tng bi ton c th m ta s chn m hnh nhit ng thch hp. y chn m hn lm v d.

Bc 4: V lu qu trnh

Ta s tin hnh v thit b shortcut ( phc v cho vic tnh tan s a l thuyt) v b sung cc d(strea m) vo lu nh hnh v.

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Bc 5: Nhp thng s cho dng nhp liu (tnh cht ca dng nhp liu)

Tun t nhp cc thng s cn thit cho dng nhp liu nh sau: Nhp cc thng s nhit v p sut

Nhp nng v lu lng dng nhp liu

Bc 6: Nhp cc thng s cho thit b shortcut

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Bc 7: Chy phn tch kt qu Sau khi nhp y cc d kin cn thit, ta nhn vo nt run (mi tn tam gic) chng trntch cc d kin va a vo. Nu bi tan hi t th lu s tan mu xanh dng nh hnh sau:

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Tng t nh vy, ta thay i d kin bi tan c c bng sau:

V th lin h gia N(R+1) v R. T ta chn ra t s hi lu thch hp ng vi N(R+1) > min.

Theo th, ta chn R/Rmin = 2. V s a l thuyt tng ng l 8 a, v tr mm nhp liu l mm

II/ Tnh tan s b thp chng ct

Thay th shortcut bng thit b chng ct nh hnh v vi s a l thuyt l 8 a v v tr mm nh

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Nhp v tr a nhp liu vo v lng sn phm nh i ra (d an lm gi tr khi to ban u tnh tan m thi)

Nhp cc specification tng t nh trong thit b shortcut

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Nhp y cc thng s cn thiu ca thit b chng ct vo v bt u chy chng trnh. Ta qu nh sau:

Trch dn - NET FLOW RATES HEATERTRAY TEMP PRESSURE LIQUID VAPOR FEED PRODUCT DUTIESDEG C KG/CM2 KG-MOL/HR M*WATT

- 1C 81.2 1.00 5.5 1.9L -0.06452 84.0 1.00 5.4 7.4

3 87.7 1.00 5.3 7.34 91.8 1.00 5.2 7.25 95.1 1.00 11.7 7.1 5.1L6 98.5 1.00 11.6 8.57 102.0 1.00 11.6 8.48R 105.1 1.00 8.4 3.2L 0.0784

TRAY SIZING RESULTS

DESIGN NUMBER DOWNCOMER WIDTHS -SECTION TRAY DIAMETER NP OF VALVES SIDE CENTER OFF-CENTERNUMBER MM OR CAPS MM MM MM

- - -1 4 610. 1 13 69.693 N/A N/A2 5 762. 1 22 133.212 N/A N/A

TRAY SELECTION FOR TRAY RATING

BUBBLE CAP DIAMETER 101.6 MMBUBBLE CAP SPACING 25.4 MM

TRAY RATING AT SELECTED DESIGN TRAYS

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PRES WEIR DOWNCOMERTRAY VAPOR LIQUID VLOAD DIAM FF NP DROP RATE BACKUP, PCTM3/S M3/S M3/S MM KG/CM2 CM3/S/MM TRAY SPACING

- - - - 2 0.062 0.00015 0.004 610. 17.7 1 0.002 0.387 34.093 0.062 0.00015 0.004 610. 17.8 1 0.002 0.391 34.134 0.062 0.00015 0.004 610. 17.9 1 0.002 0.397 34.185 0.074 0.00035 0.004 762. 16.2 1 0.002 0.609 34.05

6 0.074 0.00036 0.004 762. 16.4 1 0.002 0.619 34.137 0.075 0.00036 0.004 762. 16.6 1 0.002 0.630 34.23

Nh vy l ta tnh tan la chn ng knh thp on chng v on ct, s chp trn mt mmcch mm, v nhiu thng s khc m pro/ii tnh tan ra.

Tuy nhin, xc nh v tr a nhp liu ti u, ta a thm cng c optimizer vo m hnh thvic tnh tan v tr a nhp liu thch hp sao cho nhit cung cp cho ni un l thp nht.

Hnh v cc thng s cn nhp vo cho optimizer

T , chy li optimizer mt ln na, ta s c c v tr a nhp liu ti u l: 5

Trch dn Optimizer OP1

** BEST OBJECTIVE FUNCTION = 7.84142E-02 AT CYCLE NUMBER 4

VARY VARIABLE -INDEX INITIAL VALUE OPTIMUM VALUE

- -1 4.00000E+00 4.98625E+00III/ B sung thit b hi nhit v thit b gia nhit vo h thng

Trong phn trc, ta xc nh c v tr mm nhp liu l mm th 5 (t trn m xung). V v

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lu ta thay i li v tr mm nhp liu. Da vo phn b nhit trn mm, ta c c nhit nhp liu cn gia nhit l vo khong 95 96 C

V lu quy trnh cng ngh nh sau:

Ta xc nh nhit u ra ca thit b gia nhit l 96 C. Nhit ca dng sn phm y sau khnhit l 70 C. Sau , chy kt qu phn tch ta s c lng nhit cn thit cung cp cho thit b gia nhit v ltrao i trong thit b hi nhit v cc thng s khc v tnh cht ca dng.

IV/ Tnh tan ti u qu trnh

Trong phn II, ta tnh tan v tr a nhp liu da trn vic ti thiu ha chi ph ni un. Tuy nhin, qutrnh thit k ra c tnh kinh t, t li nhun cao, ta cn phi cn i gia chi ph cn tiu hao cho qv li nhun thu c. Da vo , ta s tnh tan ti u ha qu trnh vi hm mc tiu l ti a hnhun t c.

Trong v d ny, ta coi nh li nhun t c = Thu nhp t vic bn cc sn phm thu c chi ph nnglng (chi ph ni un).

Vi: C1 = gi benzen = $4/gal.C2 = gi toluen = $3.62/gal.C3 = chi ph ni un = $10/kj nng lng cung cp

Nh vy: PROFIT = C1*P(1) + C2*P(2) C3*P(3)*3600/1000

Cch thit lp cc thng s cho caculator nh sau: Thit lp cc parameter

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Thit lp cc constant

kt hp vi cng c optimizer, ta lm nh sau:

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Nh vy, ta thit lp xong cc thng s cn thit cho qu trnh ti u ny. By gi, ch cn mt vcng na l nhn nt Run trn thanh toolbar chng trnh phn tch v cho ra kt qu.

Trch dn UNIT 5, CA1, Tinh toan loi nhuan

Result Name Value 1 profit 4.93036E+02

Parameter Value Parameter Value

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1 4.52708E+01 3 6.44009E-022 8.68153E+01

Optimizer OP1, Toi uu vi tri dia nhap lieu

** BEST OBJECTIVE FUNCTION = 4.93024E+02 AT CYCLE NUMBER 1

VARY VARIABLE -

INDEX INITIAL VALUE OPTIMUM VALUE - -1 5.00393E+00 5.00393E+00

- CONSTRAINT CNSTR MINIMUM MAXIMUM FINALINDEX VALUE VALUE VALUE

- - -1 0.00000E+00 3.00000E-03 4.93024E+022 N/A 1.00000E-03 6.47531E-02

OPTIMIZER HISTORY

- DERIVATIVES -CYCLE BEST 1 2

- CNSTR 1

/VARY 1 -9.2747E-02 N/ACNSTR 2

/VARY 1 2.4669E-03 N/AOBJECTIVE

/VARY 1 -9.2747E-02 N/A

- SHADOW PRICES -CYCLE BEST 1 2 - VARY 1 0.0000E+00 1.0720E+04CNSTR 1 0.0000E+00 0.0000E+00CNSTR 2 0.0000E+00 0.0000E+00

- VALUES -CYCLE BEST 1 2

- VARY 1 5.0039E+00 4.6885E+00CNSTR 1 4.9302E+02 4.9289E+02REL ERR 0.00E+00 0.00E+00CNSTR 2 6.4753E-02 6.8498E-02REL ERR 0.00E+00 0.00E+00SUM SQ ERR 0.0000E+00 0.0000E+00OBJECTIVE 4.9302E+02 4.9289E+02

V/ Kt lun

Nh vy, ta thc hin qua mt s bc trong cng vic thit k thp chng ct. C th ni, nh

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c m phng, cng vic tnh tan cng nh tra cc bng tra s gim i rt nhiu nh c c s d lim pro/ii cung cp cho chng ta. Tuy nhin, trong bi ny cng kh nhiu vn cha c gii quy

Vn u tin cn phi cp n, l t u n cui, ta ch thao tc trn s a l thuyt m cvo hiu sut a v cha thao tc trn s a thc. Phn ny cc bn sinh vin t tm hiu ly mt cdng.

Vn th hai l vic s dng cng c shortcut. Cn phi c k trong trng hp no th c th s

shortcut kt qu ca m phng ph hp. Vn th ba l m hnh nhit ng. Vic chn m hnh nhit ng c th ni l quan trng bc nhttrongvic tnh tan m phng qu trnh. c th la chn m hnh nhit ng ph hp th ta c th thatrong cc ti liu i km ca chng trnh m phng hoc cc ti liu khc c lin quan.

Mt vn m ta khng th tnh tan c thng qua pro/ii l tnh tan kt cu thit b (b dy tkt cu ng chy truyn, ng nhp liu,) v y li l phn kh quan trng trong n mn hc vin.

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Ha hc tnh ton ln ngi

TTCT - Gi i Nobel ha h c nm 2013 thu c v GS Martin Karplus (H Strasbourg, Php v H Harvard, M ),GS Michael Levitt (H Standford, M) v GS Arieh Warshel (H Southern California, M) cho thnh tch pht

trin cc m hnh tnh ton a quy m cho cc h ha h c ph c t p, vinh danh ha h c tnh ton - m t trongnh ng nhnh quan tr ng nh t c a ha h c l thuy t hi n i (1).

Ba nh khoa hc ny thit lp ph ng php v xy dng cc m hnh tnh ton cho cc phn ng ha hc, trn c s knhton bng c vt l c in v vt l l ng t, ng dng c cho mi loi phn t v nhiu qu trnh ha hc khc nhau. iukhng ch gip tng hiu bit chi tit v cc hin t ng ha hc, m cn c ng dng ti u ha cc qu trnh ha hcnh xc tc, sn xut d c phm v cc pin mt tri.

L thuyt hay thc nghim?

Ha hc l ngnh khoa hc thc nghim, iu c coi l hin nhin t x a n nay, khng ch ng cho ngnh ha hc hmngay t thi gi kim thut, mi phn ng ha hc cng u l cc my m thc nghim. Tr c y, cc nh ha hc l thra mt gi thuyt, cn a n cho nh thc nghim kim chng. Sau mt thi gian th nghim, iu m anh ta nhn cmt cu quen thuc: Li sai ri! Ch khi no c thc nghim xc nhn th gi thuyt mi c coi l ng, tt nhin l viu kin bin c th.

Nh ng ngy nay th cu chuyn khc i nhiu: khi mt nh thc nghim kim tra li mt tnh ton l thuyt, nu thc ngngxc nhn th rt c th nh thc nghim phi kim tra li th nghim ca mnh.

Ha hc hin i l s kt hp ca cc tnh ton l thuyt v thc nghim. Trong cc ch ng trnh nghin cu ln, cc tnn lthuyt s ch ra qu trnh ha hc no l kh d, phn ng no l c th xy ra, xy ra nh th no, iu kin no l ti unhng iu ny c m phng v tnh ton trn my tnh tr c. Sau cc thc nghim mi c tin hnh. Nh s kt hmthc nghim khng cn phi m mm nh tr c na. u t v cng sc, do l chi ph, gim i rt nhiu, c th ln ns h tr ca m phng v tnh ton l thuyt.

V th m ngy nay khng mt khoa ha hay mt trung tm nghin cu, mt cng ty d c phm ln no li khng c mhc l thuyt, m ch yu tp trung vo ha hc tnh ton.

Mn ha hc l ngnh khoa hc m i t ng nghin cu ca n l vt cht, v qu trnh chuyn t cht ny sang cht khg quacc phn ng ha hc. Nh vy, y c hai cu chuyn cn nghin cu thu hiu: cc c tr ng ca cc cht tham gia phn ngtrng thi u v cui, v chi tit ca qu trnh chuyn i t trng thi u sang trng thi cui . Ni cch khc, c h cu hi cntr li: Ci g? v Nh th no?. Ha hc thc nghim s tr li cho cu hi Ci g? (ci g tham gia phn ng, citrong phn ng). Ha hc tnh ton tr li cu hi Nh th no?.

V sao vy? V chi tit ca vic chuyn i ny th ng din ra nhanh nh chp, c phn nghn hoc phn triu giy. y trnhlin quan trc tip n s trao i hoc phn b li cc in t ca cc cht tham gia phn ng. S trao i hay phn b ngn nh tc thi, v th khng c cch no c th quan st c mt cch chi tit bng thc nghim. Lc ny, cch duy nh hiu c cc qu trnh ny l s dng cc tnh ton v m phng trn my tnh.

L ng t hay c in?

S pht trin ca vt l hc u th k 20 to ra mt ngnh mi: vt l l ng t. i t ng ca vt l l ng t l cc hvi m, cth coi gn ng l cc h c kch th c c phn t, nguyn t tr xung. Tr c , khoa hc c thng tr bi vt l c idng cho cc h v m, tc h thng c kch th c t c phn t, nguyn t tr ln.

S ra i ca c hc l ng t khng ch khc phc c nhiu khim khuyt ca vt l c in trong vic nghin cu cc m cn m ra mt cch nhn mi v bn cht ca th gii. Ln u tin, l ng tnh sng- ht, tc hai thuc tnh tri ng c nhau cvt cht, c tha nhn ng tn ti. S chc chn ca cc php o v cc nh lut khoa hc cng ch mang tnh thng k. Chl , Einstein phn bc bng cu ni ni ting: Cha khng chi tr xc xc!

Nh ng ng gp ca c hc l ng t vi khoa hc l cc k to ln. Ngay sau khi ra i, ch trong vng 15 nm, t 1918-1933, c hl ng t mang li nm gii Nobel cho cc nh khoa hc: M. Planck (1918), N. Bohr (1922), De Broglie (1929), W. Hei

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(1932), E. Schrdinger v P. Dirac (1933).

S ra i ca vt l l ng t nh h ng to ln n ngnh ha hc l thuyt, m c th l ngnh ha hc tnh ton, vi ntrng tm l s dng cc nguyn l ca c hc l ng t tnh ton cc vn ca ha hc, nh : nng l ng lin kt ha h phnng ha hc... Chnh vt l l ng t t c s cho ngnh ha hc l ng t trong sut 75 nm qua.

Tr c , ngnh ha hc tnh ton s dng vt l c in thc hin cc tnh ton l thuyt. Tuy nhin, cc tnh tondng vic tr li cu hi: Ci g?, tc trng thi u v cui ca phn ng ha hc, thay v Nh th no?, tc tin phn ng ha hc tht s xy ra. L do tht n gin: v vt l c in khng phi l mt khung l thuyt dng m ttrong khi cc phn ng ha hc li lin quan trc tip n in t, mt loi ht vi m.

Trn thc t, phn ng ha hc xy ra c nguyn nhn trc tip t vic trao i hoc phn b li in t ca cc phn ttham gia phn ng.

Nh vy, m t c tin trnh ca phn ng ha hc, cch duy nht l dng cc tnh ton da trn c hc l ng t mnhin, vic ny qu phc tp v i hi mt nng lc tnh ton rt ln. Thi gian chy cc tnh ton ny, bng my tch c th ln n hng chc nm vi cc phn ng lin quan n cc i phn t nh cc protein v enzyme. V th, cn phi tmcch no ti u ha cc tnh ton ny.

Ti u ha hiu nng tnh ton

Mt trong cc chin l c ti u ha qu trnh tnh ton l thay v tnh ton s dng vt l l ng t cho ton b phn t lmi tr ng lin h, vic tnh ton s ch tp trung vo cc in t trc tip tham gia cc phn ng ha hc v cc vng thu phn tm ti phn ng ha hc xy ra hoc c lin h trc tip. nhng ni khc, v c mi tr ng xung quanh, vic tnh ton da trm hnh ca vt l c in. iu ny c thc hin ln u vo nhng nm u thp nin 1970. Khi , Martin Karplus i hc Harvard pht tch ng trnh my tnh cho php m phng mt s phn ng ha hc trn c s cc tnh ton s dng c hc l ng t.

Cng thi gian ,Arieh Warshel - nghin cu sinh ti Vin khoa hc Weizmann (Israel), v Michael Levitt, sinh vin sau i hc Cambridge c gi qua Weizmann hp tc nghin cu, cng l sinh vin d i s h ng dn ca GS Shneior Lifsonttrin mt ch ng trnh tnh ton t ph, s dng vt l c in, c kh nng m phng hu ht cc loi phn t khc nhai phn t trong cc h sinh hc.

Nm 1970, Arieh Warshel gia nhp phng th nghim ca Karplus sau khi bo v lun n tin s v mang theo ch ng trnca mnh. Kt hp hai ch ng trnh tnh ton ny li vi nhau, Karplus v Warshel tin hnh nhng tnh ton u tin sngchin l c kt hp vt l c in v vt l l ng t tnh ton cc phn ng ha hc. Bi bo u tin ca h theo h ng cng b vo nm 1972, nh du s ra i ca mt h ng khoa hc mi.

Sau khi Harvard hai nm, Arieh Warshel tr li Israel v lm vic li cng vi Levitt. H t mc tiu rt cao: tnh toho cc phn ng c s tham gia ca enzyme (v enzyme chnh l tc nhn iu phi cc phn ng ha hc trong cc c th snv tnh ton c ch ca cc phn ng sinh ha trong c th sng!

Nm 1976, c hai cng b bi bo u tin v vic s dng my tnh m phng cc phn ng ha hc c s tham gia ca enzymCh ng trnh my tnh m h pht trin tnh ton tht s l mt cuc cch mng lc , v c th s dng cho mi lo tkhc nhau v c bit kch th c phn t khng cn l hn ch i vi cc tnh ton na. T , vic tnh ton bng cchvt l c in v vt l l ng t b c sang mt giai on mi.

Chin l c ny tit kim c nng lc tnh ton rt nhiu, v th tr nn kh thi trn thc t. iu th v v lm nn sc mchnh ph ng php ny l n c dng nh mt ph ng php tnh ton a nng v u vit: cho php tnh ton cho mi qu trhc khc nhau, t cc phn ng trong cng nghip n cc qu trnh ha sinh trong c th sng.

Vi s pht trin ca khoa hc my tnh, c phn cng ln phn mm, t ng lai ca ha hc tnh ton ang rt xn ln. Mha hc tnh ton cng y tham vng, nh trong mt pht biu ca GS Levitt: m phng sinh vt sng cp nguyn

Liu mc tiu ny c th t c? Ch thi gian mi c th tr li.

GIP VN D NG

Tuy cc cng trnh c gii Nobel ha h c nm nay ng gp to ln cho s pht tri n ca ngnh ha h c v nhi u ngnh khc nhsinh h c, ha sinh, khoa h c vt liu..., nhng tr li ph ng v n ngay sau khi c thng bo nh n gii, GS Warshel cho bi t ngpht tri n phng php tnh ton ny ch th a mn tr t m. Ci r su xa c a khoa h c chnh l s t m v v li, trong sngm thi u n khoa h c khng ra i v cng khng th pht tri n c.

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(1): T phn ny tr i, bi vit c s dng t liu v hnh nh ca y ban xt gii Nobel ha hc 2013: nobelprize.orrg. (2): A. Warshel and M. Levitt, J. Mol. Biol. 103, 227, 1976.