Kimiyyar sinadarai da kayan aiki

Tsarin electron

Electron na ƙwayar zarra ta halitta ko crystal, ana warware su daga kimiyyar quantum don samun siffofi, kuzari da launuka.

Tambayar da yake amsawa: Wannan ƙwayar zarra tana da ɗorewa, kuma wane launi take da shi?

Yana barin: Ainihin matsalar quantum na electron da yawa ba za a iya warware ta ba, don haka kowace hanya tana dogara da ƙiyasi a wani wuri.

Yana gudana a: kusan 10¹⁵ FLOPS kimanta kawai gungun kwamfutoci na jami’a, awanni zuwa kwanaki a kowace ƙwayar zarra ko kristal.Tun: 1953 lissafin Hartree-Fock na farko da aka gudanar a wasu daga kwamfutoci na farko.

Motsin halayen sinadarai

Haɗi suna karyewa da kafuwa yayin martanin chemical, sau da yawa ana ɗaukar tsakiyar martanin da quantum mechanics, kewayen kuma da hanyar gargajiya.

Tambayar da yake amsawa: Wace hanya halayen sinadarai ke ɗauka, kuma da sauri nawa?

Yana barin: Iyaka tsakanin cibiyar quantum da kewayen gargajiya zaɓin ƙira ne, ba layi na gaske ba.

Yana gudana a: kusan 10¹⁵ FLOPS kimanta kawai gungun kwamfutoci na jami’a, kwanaki a kowane martani da ake nazari.Tun: 1976 Samfurin farko na haɗin quantum da na gargajiya na Warshel da Levitt na halayen sinadarai.

Tantance kayayyaki ta lissafi

Dubban mahaɗan da ake zaɓa don gwadawa ana lissafa su ta atomatik, a wasu lokuta da gajerun hanyoyi da aka koya, don nemo masu kaddarori masu amfani.

Tambayar da yake amsawa: Wanne cikin dubu goma ɗin ’yan takara zai yi mafi kyawun baturi ko ƙwayar hasken rana?

Yana barin: Yana tace kayayyakin da ake la’akari da su ta kaddarori masu sauƙin lissafi, waɗanda ba kullum su ne masu muhimmanci wajen yin kayan ba.

Yana gudana a: kusan 10¹⁶ FLOPS kimanta kawai babban gungun kwamfutoci, yana gudanar da dubban lissafi a lokaci guda.Tun: 2006 lissafin high-throughput na farko da ke tantance kayayyakin da ake la’akari da su.

Excited states da photochemistry

Ƙwayar zarra bayan ta sha photon, ana lissafa ta yayin da take sassautawa, murɗawa ko rabuwa a kan fuskar kuzari daban da yanayinta na ƙasa.

Tambayar da yake amsawa: Me wannan ƙwayar zarra ta halitta ke yi a lokacin bayan ta sha haske?

Yana barin: Hanyoyin excited-state ba su da aminci kamar na ground-state, kuma mafi sauƙin lissafi na iya yin kuskure gaba ɗaya.

Yana gudana a: kusan 10¹⁵ FLOPS kimanta kawai gungun kwamfutoci na jami’a, awanni zuwa kwanaki a kowace ƙwayar zarra.Tun: 1984 lissafin quantum chemistry na farko mai dogaro da lokaci na ƙwayoyin zarra da aka tayar da su (excited).

Hasashen binciken bakan haske

Ana lissafa nuclei da electrons na ƙwayar zarra don hasashen inda magnetic resonance, infrared ko wasu layukan bakanta za su faɗi, ana duba su da bakan da aka auna.

Tambayar da yake amsawa: Shin wannan bakan da aka lissafa yana dacewa da abin da kayan aiki suka naɗa, yana tabbatar da tsarin?

Yana barin: Yana ƙara muni a fili ga atom masu nauyi da ƙwayoyin zarra masu lanƙwasa waɗanda suka fi muhimmanci a aikace.

Yana gudana a: kusan 10¹⁴ FLOPS kimanta kawai kwamfutar aiki ko ƙaramin gungun kwamfutoci, awanni a kowace ƙwayar zarra.Tun: 1974 sauyin nuclear magnetic resonance da aka lissafa na farko an kwatanta da bakan da aka auna.

Ƙarfin kyauta na narkewa

Ana sake lissafa electrons na ƙwayar zarra kamar tana zaune a cikin kimanta ci gaba na solvent, don samun yawan kuzarin da narkar da ita ke kashewa ko fitarwa.

Tambayar da yake amsawa: Yaya sauƙin wannan ƙwayar zarra za ta narke, kuma mai narkarwa na canza yadda take amsawa?

Yana barin: Yana maye gurbin mai narkarwa da filin matsakaici mai laushi, yana barin takamaiman mu’amala kamar hydrogen bond zuwa ƙwayar ruwa ɗaya a wuri mai muhimmanci.

Yana gudana a: kusan 10¹⁴ FLOPS kimanta kawai kwamfutar aiki ko ƙaramin gungun kwamfutoci, mintuna zuwa awanni a kowace ƙwayar zarra.Tun: 1981 samfuran continuum solvation na farko da aka ƙara a lissafin quantum chemistry.

Machine-learned interatomic potentials

Ana daidaita neural network da kuzarin tsarin electron sannan ya tuƙa molecular dynamics da daidaiton kusan quantum, da buƙatar lissafi irin ta gargajiya.

Tambayar da yake amsawa: Shin za a iya samun ƙarfin matakin quantum ga miliyoyin atom a nanoseconds?

Yana barin: Daidaito yana iyaka da sinadarai da siffofi da ke cikin saitin horo.

Yana gudana a: kusan 10¹⁷ FLOPS kimanta kawai Horo a kan dubban lissafin quantum, sannan babban MDTun: 2007 Generalized neural-network representation of high-dimensional potential-energy surfaces (2007) tusheA bishiyar kwaikwayo: Samfuran maye da aka koya

Ƙarfin zarra na duniya baki ɗaya

Graph neural network ɗaya da aka horar a kan babbar rumbun kayayyaki yana hasashen kuzari da ƙarfi ga yawancin teburin abubuwan sinadari.

Tambayar da yake amsawa: Shin samfuri ɗaya da aka koya zai iya maye gurbin keɓaɓɓen potential da aka daidaita ga kowane kayan?

Yana barin: Daidaito yana bambanta da kowane abu kuma sau da yawa yakan sassauta saman kuzari mai yiwuwa (potential-energy surface).

Yana gudana a: kusan 10¹⁷ FLOPS kimanta kawai Horo a kan miliyoyin tsare-tsare, ƙiyasi mai sauƙin lissafiTun: 2022 A universal graph deep learning interatomic potential for the periodic table (2022) tushe

Ilimin sinadarai na quantum a kwamfutocin quantum

Algorithm na variational quantum yana shirya yana auna yanayin electron na ƙwayar zarra a na’ura ta gaske, tare da mai ingantawa na gargajiya yana daidaita da’irar.

Tambayar da yake amsawa: Shin na’urar sarrafa quantum za ta iya gano kuzarin yanayin ƙasa na ƙaramar ƙwayar zarra?

Yana barin: Ƙwayoyin zarra ƙanana sosai kawai har yanzu, tare da hayaniya tana mamaye kuskuren.

Yana gudana a: babu kwamfuta. Kayan quantum; dubawa na gargajiya ƙanananTun: 2014 A variational eigenvalue solver on a photonic quantum processor (2014) tushe

Ab initio molecular dynamics

Atom suna motsawa a lokaci, ana sake lissafin ƙarfi daga electrons a kowane mataki, don haɗi su karye su kafu ba tare da filin ƙarfi da aka riga aka saita ba.

Tambayar da yake amsawa: Yaya zarra ke motsawa da haɗuwa idan ƙarfinsu yana zuwa kai tsaye daga quantum mechanics?

Yana barin: Za a iya bin ɗaruruwan zarra kawai na picoseconds, kuma kurakuran density-functional suna shiga kowane ƙarfi.

Yana gudana a: kusan 10¹⁶ FLOPS kimanta kawai ɗaruruwan zarra na tsawon picoseconds goma-goma a kan babban rabon kwamfuta.Tun: 1985 Car and Parrinello's unified approach for molecular dynamics and density-functional theory. tusheA bishiyar kwaikwayo: Ab initio molecular dynamics

Path-integral molecular dynamics

Ana ɗaukar tsakiyar atom a matsayin abubuwan quantum ta wakiltar kowanne a matsayin zobe na kwafi masu haɗe, don tunnelling da motsin zero-point su canza haɗin hydrogen da yaɗuwa.

Tambayar da yake amsawa: Nawa tasirin quantum na hydrogen ke canza ɗabi’ar ruwa da ƙanƙara?

Yana barin: Ba a dawo da ɗabi’ar quantum a lokaci na gaske ba, daidaito da kimanin kaddarorin motsi kawai.

Yana gudana a: kusan 10¹⁵ FLOPS kimanta kawai kwafi goma-goma ga kowane zarra suna ninka nauyin lissafin kwaikwayon gargajiya.Tun: 1984 Kwaikwayon path-integral na Parrinello da Rahman na electron da aka makale a gishirin da aka narka. tushe

Motsin electron a lokaci na gaske

Gajimaren electron na ƙwayar zarra ta halitta ko crystal da ake bi a cikin lokaci yayin da bugun haske ya same shi, don samo bakan sha da martani mai sauri sosai.

Tambayar da yake amsawa: Yaya electrons ke amsawa a femtoseconds na farko bayan haske ya iso?

Yana barin: Ayyukan musayar-haɗin da aka ƙiyasta suna rasa wasu tashin kuzari, kuma yawanci ions ana daskarar da su.

Yana gudana a: kusan 10¹⁶ FLOPS kimanta kawai gudun density-functional mai matakan lokaci a kan dubban matakai.Tun: 1996 Time-dependent local-density approximation a lokaci na gaske na Yabana da Bertsch. tushe

Motsin wavepacket na quantum

Tsakiyar ƙaramar ƙwayar zarra ta halitta da ake ɗauka a matsayin raƙuman quantum da ke motsawa a saman kuzari, don bin halayen sinadarai, ratsawa da girgiza daidai.

Tambayar da yake amsawa: Yaya ƙwayar zarra ke girgiza da yin martani idan tsakiyoyin zarrarta ke bin quantum mechanics?

Yana barin: Buƙatar lissafi tana ƙaruwa sosai da yawan atom, don haka ƙananan ƙwayoyin zarra kawai ake iya sarrafawa.

Yana gudana a: kusan 10¹³ FLOPS kimanta kawai yaɗawar multiconfigurational na digiri na ’yanci goma-goma.Tun: 1990 Hanyar multiconfigurational time-dependent Hartree ta Meyer, Manthe da Cederbaum. tushe

Neman yanayin sauyi da hanyar halayen sinadarai

Hanyar mafi ƙarancin kuzari tsakanin tsarin zarra biyu da aka samo ta hanyar sassauta sarƙar hotuna na tsakiya, don samun shingen halayen sinadarai da saurinsu.

Tambayar da yake amsawa: Wane shinge ne dole zarra su ƙetare idan ƙwayar zarra ta halitta ko lahani ya canza siffa?

Yana barin: Yana gano hanyoyin da ke kusa da zato kuma yana iya rasa ainihin mafi ƙanƙanta shinge.

Yana gudana a: kusan 10¹⁴ FLOPS kimanta kawai kowane hoto yana buƙatar lissafin tsarin electron, ana maimaitawa a sarƙar.Tun: 1998 Hanyar nudged elastic band ta Jonsson, Mills da Jacobsen don hanyoyin mafi ƙarancin kuzari. tushe

Samar da tsarin martani ta atomatik

Ƙa’idodi suna samar da kowane hali na sinadarai da saitin ƙwayoyin zarra zai iya yi, sannan samfurin adadi ya datse su zuwa tsarin konewa ko pyrolysis.

Tambayar da yake amsawa: Waɗanne halayen sinadarai ne ke da muhimmanci lokacin da mai ke ƙonewa ko rushewa?

Yana barin: Ana kimanta adadin halayen sinadarai daga ƙa’idojin ƙungiya, kuma hanyoyin da ba a saba da su ba ana gwada su kaɗan.

Yana gudana a: kusan 10⁸ FLOPS kimanta kawai girman hanyar sadarwa a kan dubban nau’o’i, tare da gudanarwar kinetic.Tun: 1994 Broadbelt, Stark and Klein's computer generated pyrolysis modelling with on-the-fly species and reaction generation. tushe

Quantum Monte Carlo don electrons

Masu tafiya bazuwar suna ɗaukar samfurin wavefunction na electrons da yawa kai tsaye, suna ba da kuzarin ƙwayoyin zarra da daskararru kusan daidai ba tare da kimantawar density-functional ba.

Tambayar da yake amsawa: Menene ainihin kuzarin wannan tsarin electron, a matsayin ma’auni ga hanyoyi marasa nauyin lissafi?

Yana barin: Ana kauce wa matsalar alamar fermion ta hanyar gyara nodes na wavefunction, wanda ke sa amsar ta dogara da wannan zato.

Yana gudana a: kusan 10¹⁷ FLOPS kimanta kawai miliyoyin sa’o’in core don kristal na ƙwayar zarra.Tun: 1980 Ceperley and Alder's stochastic calculation of the ground state of the electron gas. tushe

Density functionals da aka koya

Samfurin koyon inji yana taswirar yawan electron zuwa kuzari, yana maye gurbin kimanta da aka gina da hannu a density-functional theory.

Tambayar da yake amsawa: Shin functional da aka daidaita zai iya doke wanda aka ƙera da hannu da masana chemistry suke amfani da su shekaru da yawa?

Yana barin: Aikin da aka daidaita abin dogaro ne kawai ga nau’ikan ƙwayoyin zarra ta halitta da yanayin da ke cikin bayanan horonsa.

Yana gudana a: kusan 10¹⁶ FLOPS kimanta kawai horo a kan ainihin kuzari masu daidaito sosai, sannan gudanarwar electronic-structure ta daidaitaccen nauyin lissafi.Tun: 2012 Ayyukan yawa da aka koya ta na’ura na Snyder, Rupp, Hansen, Müller da Burke don tsarin samfuri. tushe

Wavefunctions na hanyar sadarwar jijiyoyi don ƙwayoyin zarra

Ana amfani da neural network a matsayin wavefunction na electrons da yawa na ƙwayar zarra aka horar da ita ta variational Monte Carlo don kai ga kuzari kusan daidai.

Tambayar da yake amsawa: Yaya cikakken daidaiton wavefunction da aka koya wajen siffanta electrons na ƙaramar ƙwayar zarra?

Yana barin: Buƙatar lissafi tana hauhawa sosai da yawan electrons, don haka ƙananan ƙwayoyin zarra kawai aka kai.

Yana gudana a: kusan 10¹⁸ FLOPS kimanta kawai kwanaki a GPU goma-goma don ƙwayar zarra ɗaya.Tun: 2019 FermiNet na Pfau da abokan aikinsa, mafita ta hanyar sadarwar jijiyoyi mai zurfi ta ma’aunin Schrödinger na electrons da yawa. tushe

Ruwaye da maganganu

Ruwa da sauran ruwaye a matsayin miliyoyin ƙwayoyin zarra ta halitta masu mu’amala, da abubuwan da aka narke a cikinsu.

Tambayar da yake amsawa: Me ya sa ruwa ke nuna kaddarori masu ban mamaki, kuma yaya gishiri ke narkewa?

Yana barin: An daidaita filin ƙarfi tsakanin zarra da ƙaramin saitin kaddarori kuma ba a tabbatar zai sake haifar da sauran ba.

Yana gudana a: kusan 10¹⁴ FLOPS kimanta kawai GPU na kwamfutar tebur; biliyoyin matakan ƙwayoyin zarra a daƙiƙa.Tun: 1964 Molecular dynamics na Rahman na argon mai ruwa; an bi ruwa da Rahman da Stillinger a 1971

Polymers da abu mai laushi

Ƙwayoyin zarra masu dogon sarƙa, gels, kumfa da kristal masu ruwa, galibi ana tattara su zuwa ƙwallaye.

Tambayar da yake amsawa: Yaya filastik ke miƙewa, kuma yaya gel ke taurara?

Yana barin: Coarse-graining yana watsar da saurin motsin atom, don haka lokacin wasu matakai kimantawa ne kawai.

Yana gudana a: kusan 10¹⁴ FLOPS kimanta kawai GPU na kwamfutar tebur ko ƙaramin gungun kwamfutoci, awanni a kowane tsari.Tun: 1962 Samfurin Monte Carlo na raga na farko na Verdier da Stockmayer na sarƙar polymer.

Konewa

Wuta a matsayin kwararar ruwa da aka haɗa da ɗaruruwan martanin chemical.

Tambayar da yake amsawa: Yaya za mu ƙone mai da tsafta, ko mu hana injin ya yi bugu?

Yana barin: Ana sauƙaƙa ɗaruruwan ainihin halayen sinadarai zuwa goma-goma da kwamfuta ke iya bin diddigi a kowane mataki.

Yana gudana a: kusan 10¹⁶ FLOPS kimanta kawai babban gungun kwamfutoci, kwanaki don cikakken zagayen injin.Tun: 1955 maganin lissafi na farko na lissafin laminar flame.

Colloids da haɗa nanoparticles

Dubban nanoparticles ko ƙwayoyin colloid da girgizar zafi na ruwan da ke kewaye ke tuƙa su, suna mannewa, tsarawa ko taruwa yayin da suke karo.

Tambayar da yake amsawa: Shin waɗannan ɓarbashi za su haɗa kansu zuwa tsari mai kyau, ko su taru ba tare da tsari ba?

Yana barin: Bayanan rufin saman ƙwayar ɓarbashi na shafar sakamako sosai kuma yawanci ana rage su zuwa sigar mannewa guda.

Yana gudana a: kusan 10¹³ FLOPS kimanta kawai kwamfutar aiki ko GPU na kwamfutar tebur, awanni a kowane gudun haɗawa.Tun: 1986 kwaikwayon Brownian dynamics na farko na ƙwayoyin colloidal a dakatarwa.

Kafuwar gilashi

Ruwa da aka sanyaya da sauri a kwaikwayo har ƙwayoyinsa suka manne cikin daskararre maras tsari kafin su iya zama kristal.

Tambayar da yake amsawa: Me ya sa wannan ruwa ke daskarewa zuwa gilashi mara tsari maimakon crystal mai tsari?

Yana barin: Sanyaya na kwaikwayo koyaushe yana da sauri fiye da yadda aka taɓa sanyaya kowane gilashi na gaske, da matakan girma da yawa.

Yana gudana a: kusan 10¹⁴ FLOPS kimanta kawai GPU na kwamfutar tebur ko ƙaramin gungun kwamfutoci, awanni zuwa kwanaki a kowane gudu.Tun: 1976 kwaikwayon molecular dynamics na farko na ruwa da aka sanyaya zuwa gilashi.

Gishirin da aka narka da ruwan ionic

Ions maimakon ƙwayoyin zarra marasa caji, suna mu’amala ta ƙarfin Coulomb a cikin ruwa ba tare da wani mai narkarwa kwata-kwata ba.

Tambayar da yake amsawa: Yaya wannan ruwa ke ɗaukar caji da kyau, kuma yaya ions ɗinsa ke motsawa?

Yana barin: Ƙarfin lantarki mai ƙarfi tsakanin ions yana da wuyar kamawa a filin ƙarfi fiye da na ƙwayoyin zarra marasa caji kuma ana ƙiyasta su kawai.

Yana gudana a: kusan 10¹⁴ FLOPS kimanta kawai GPU na kwamfutar tebur ko ƙaramin gungun kwamfutoci, awanni a kowane ruwa da ake nazari.Tun: 1983 kwaikwayon molecular dynamics na farko na gishiri mai narkewa.

Motsin reactive force-field

Molecular dynamics tare da bond-order potentials da ke bari ɗauri su samu su karye yayin aikin, tare da ƙarancin lissafi sosai fiye da hanyoyin quantum.

Tambayar da yake amsawa: Yaya ɗaurin zarra ke karyewa da samuwa a cikin dubban zarra cikin nanoseconds?

Yana barin: Ana daidaita sigogi ga kowane sinadari, kuma ba a ɗaukar electrons a fili.

Yana gudana a: kusan 10¹⁶ FLOPS kimanta kawai Miliyoyin zarra na nanosecondsTun: 2001 ReaxFF: a reactive force field for hydrocarbons (2001) tushe

Metadynamics da ɗaukar samfur mai ƙarfafawa

Molecular dynamics inda karkata da ya dogara da tarihi ke tura tsarin daga ƙananan matakai na gida (local minima) don zana taswirar al’amura da ba kasafai ba da saman free-energy.

Tambayar da yake amsawa: Yaya tsayin shingen da ke tsakanin yanayi da ainihin motsi ba ya ƙetarewa?

Yana barin: Sakamakon ya dogara da zaɓar masu canjin gama-gari masu kyau.

Yana gudana a: kusan 10¹⁷ FLOPS kimanta kawai Hanyoyi da yawa da aka karkatar a kan ’yan masu canji da aka zaɓaTun: 2002 Escaping free-energy minima (2002) tushe

Masu ɗaukar samfurin daidaito da aka koya

Ana horar da hanyar sadarwa ta generative don zana tsare-tsaren ƙwayoyin zarra masu zaman kansu daga rarraba Boltzmann, tana guje wa dogayen hanyoyi.

Tambayar da yake amsawa: Shin za a iya ɗiban yanayi ba kasafai ba na ƙwayar zarra kai tsaye maimakon jiran su?

Yana barin: Dynamics da kinetics sun ɓace, kuma horo yana da wuya ga manyan tsare-tsare.

Yana gudana a: kusan 10¹⁶ FLOPS kimanta kawai Horo tare da sake auna nauyiTun: 2018 Boltzmann Generators: sampling equilibrium states of many-body systems with deep learning (2018) tushe

Kinetic Monte Carlo

Atom suna tsalle a fuska ko a kristal da aka zaɓa bazuwar da yiwuwar da ƙimarsu ta ƙayyade, don a kai ga tsarin da suke ɗaukar daƙiƙu ko awanni.

Tambayar da yake amsawa: Yaya saman ko kristal ke canzawa cikin dogon lokacin da ke tsakanin tsalle-tsallen zarra?

Yana barin: Dole ne a lissafa kowane abin da zai iya faruwa da ƙimarsa a gaba, don haka hanyoyin ban mamaki suna ɓacewa.

Yana gudana a: kusan 10¹¹ FLOPS kimanta kawai miliyoyin al’amura, tare da adadin da aka lissafa tun da farko daga ƙa’idodin farko.Tun: 1975 Bortz, Kalos and Lebowitz's event-driven Monte Carlo algorithm for Ising spin systems. tushe

Coarse-grained molecular dynamics

Ƙungiyoyin zarra da dama da aka haɗa su zama ƙwallo ɗaya don a bi diddigin membranes, polymers da lipids masu haɗa kansu na tsawon microseconds a cikin manyan akwatuna.

Tambayar da yake amsawa: Yaya manyan haɗaɗɗun ƙwayoyin zarra ke samuwa cikin microseconds?

Yana barin: Haɗa zarra yana watsar da cikakken bayani kamar alkiblar hydrogen-bond, kuma lokaci ba na zahiri ba ne sosai.

Yana gudana a: kusan 10¹⁶ FLOPS kimanta kawai miliyoyin ƙwallaye a microseconds.Tun: 2007 Ƙarfin fage mai tattarawa na Marrink da abokan aikinsa don kwaikwayon ƙwayoyin halitta. tushe

Dissipative particle dynamics

Ƙwayoyi masu laushi da ke wakiltar gungun ruwa suna mu’amala da gogayya da bugun bazuwar, suna ba da daidaitaccen ruwan motsi ga polymers da colloids a manyan ma’auni.

Tambayar da yake amsawa: Yaya ruwan polymer da surfactant ke kwarara da tsara kansu a mizanin mesoscopic?

Yana barin: Ƙarfin laushi yana barin sarƙoƙi su haye juna ta hanyar da ba ta yiwuwa a zahiri sai an gyara.

Yana gudana a: kusan 10¹⁴ FLOPS kimanta kawai miliyoyin ƙwallaye a dogon lokaci.Tun: 1992 Kwaikwayon Hoogerbrugge da Koelman na al’amuran hydrodynamic na ƙanana ta hanyar dissipative particle dynamics. tushe

Hanyoyin free-energy na enhanced-sampling

Kwaikwayon da ake tura su don ƙetare manyan shingaye, kamar ƙara karkata mai dogaro da tarihi, don a iya lissafa al’amura da ba kasafai ba da filayen free-energy.

Tambayar da yake amsawa: Nawa ne kuzarin kyauta (free energy) da sauyi mara yawa, kamar nucleation ko ɗaurewa, ke buƙata?

Yana barin: Amsar ta dogara da zaɓin masu canjin gama-gari, kuma wanda ya ɓace yana ba da shimfiɗar ƙasa mara daidai.

Yana gudana a: kusan 10¹⁶ FLOPS kimanta kawai dogayen gudanarwar da aka karkatar tare da zaɓaɓɓun masu canji.Tun: 2002 Laio and Parrinello’s escaping free-energy minima by metadynamics. tushe

Adsorption a cikin kayayyaki masu ramuka

Ana saka ƙwayoyin iskar gas ana cirewa a bazuwar a samfurin daskararre mai ramuka, don hasashen yawan zeolite ko kayan firam da zai sha.

Tambayar da yake amsawa: Nawa iska abu mai ramuka ke riƙewa a wani matsin?

Yana barin: Kimantawar tsarin tauri da caji ƙayyadadde suna yin kuskuren hukunci ga kayayyaki masu lanƙwasuwa.

Yana gudana a: kusan 10¹³ FLOPS kimanta kawai miliyoyin shigarwa ga kowane wurin yanayi, dubban tsare-tsare.Tun: 1975 Adams's grand canonical ensemble Monte Carlo for a Lennard-Jones fluid. tushe

Polymer self-consistent field theory

An maye gurbin sarƙoƙi da filin yawa da yake jin jan matsakaicinsa, don a iya warware block copolymers da gaurayawa ga tsare-tsarensu na tsari ba tare da bin sarƙoƙi ɗaya-ɗaya ba.

Tambayar da yake amsawa: Wane tsari block copolymer zai haɗa kansa zuwa gare shi?

Yana barin: Ka’idar mean-field tana yin watsi da canje-canje, waɗanda suke da muhimmanci kusa da iyakokin mataki.

Yana gudana a: kusan 10¹² FLOPS kimanta kawai warware ma’auni na yaɗuwa a kan raga a girma uku.Tun: 1965 Edwards's statistical mechanics of polymers with excluded volume. tushe

Chain-growth Monte Carlo na polymers

Dogayen sarƙoƙin ƙwayoyin zarra da aka gina haɗi ɗaya a lokaci tare da nauyi, don auna girmansu, entropy da ɗabi’ar excluded-volume.

Tambayar da yake amsawa: Yaya girman dogon sarƙa mai lanƙwasa, kuma me ya sa ba ta ƙetare kanta?

Yana barin: Nauyi suna girma ba daidai ba da tsawon sarƙa, don haka dogaye sosai suna buƙatar dabarun sake ɗaukar samfur.

Yana gudana a: kusan 10⁹ FLOPS kimanta kawai miliyoyin sarƙoƙi, ƙarancin lissafi sosai fiye da dynamics.Tun: 1955 Rosenbluth and Rosenbluth’s Monte Carlo calculation of the average extension of molecular chains. tushe

Maganaɗisu da sauye-sauyen mataki

Juyin spin a kan raga yana jujjuyawa bazuwar, samfurin Ising na gargajiya da zuriyarsa, ana amfani da su don nazarin yadda tsari ke bayyana a zafin da ke bakin sauyi.

Tambayar da yake amsawa: Me ya sa maganadisu ke rasa maganadisunsa a zafin guda ɗaya daidai?

Yana barin: Ainihin maganaɗisu yana da bayanan siffa da ƙazanta da lattice mai kamala ke barin su ta ƙira.

Yana gudana a: kusan 10¹² FLOPS kimanta kawai kwamfutar tafi-da-gidanka; biliyoyin juyawar spin a daƙiƙa.Tun: 1953 hanyar Metropolis accept–reject Monte Carlo, daga baya ta zama daidaitaccen kayan aiki na samfuran spin; takardar 1953 da kanta ta yi kwaikwayon faifai masu tauri tusheA bishiyar kwaikwayo: Hanyar Metropolis

Gudanar da samfurin mai mu’amala

Karyewa da lahani

Atom a ƙarshen tsagewa, da lahani da suke bari ƙarfe su lanƙwasa maimakon fashewa.

Tambayar da yake amsawa: Me ya sa wannan kayan ke tsagewa maimakon lankwasawa?

Yana barin: Ƙarshen tsagewa mai faɗin atom kaɗan har yanzu dole ne ya tsaya a madadin wanda ke ratsa gaba ɗaya katako.

Yana gudana a: kusan 10¹⁴ FLOPS kimanta kawai GPU na kwamfutar tebur ko ƙaramin gungun kwamfutoci, awanni a kowane gudun tsagewa.Tun: 1976 Ashurst and Hoover's early molecular dynamics simulation of a crack tip.

Ƙananan tsari

Hatsin kristal suna kafuwa suna girma yayin da ƙarfe yake daskarewa ko ana yi masa maganin zafi, sau da yawa ta hanyar phase-field.

Tambayar da yake amsawa: Wane maganin zafi ke ba da gauraya mafi ƙarfi?

Yana barin: Ana ɗaukar iyakokin hatsin ƙarfe a matsayin shimfiɗaɗɗun saman lissafi, ba lahani marasa tsari da suke da su a gaske ba.

Yana gudana a: kusan 10¹⁴ FLOPS kimanta kawai kwamfutar aiki ko ƙaramin gungun kwamfutoci, awanni a kowane gaurayen ƙarfe mai daskarewa.Tun: 1991 Chen and Khachaturyan's early phase-field model of a growing microstructure.

Abubuwan hatsi

Yashi, hatsi, foda da kwayoyi a matsayin miliyoyin ɓarbashi ɗaya-ɗaya masu karo da mannewa.

Tambayar da yake amsawa: Me ya sa silo ke toshewa, kuma yaya zaftarewa ke farawa?

Yana barin: Ainihin hatsi ba su da santsi kuma ba su da tsari; na kwaikwayo kusan koyaushe ƙwallaye ne na kamala.

Yana gudana a: kusan 10¹⁴ FLOPS kimanta kawai GPU na kwamfutar tebur ko ƙaramin gungun kwamfutoci, miliyoyin ƙwayoyi a lokaci guda.Tun: 1979 Cundall and Strack's first discrete element model of granular particles.

Gudanar da samfurin mai mu’amala

Dislocation dynamics

Lahani na layi da ke ratsa lattice na kristal, ana bin diddiginsu yayin da suke motsawa, ƙaruwa da ruɗewa don haifar da lanƙwasa ko miƙewa na dindindin.

Tambayar da yake amsawa: Me ya sa wannan ƙarfe ke lankwasawa maimakon karyewa, kuma yaya ƙarfinsa yake da gaske?

Yana barin: Yana ɗaukar dislocations a matsayin layuka masu tsabta a cikin crystal mai cikakke, alhali ainihin ƙarafa suna cike da wasu lahani da suke mu’amala da su.

Yana gudana a: kusan 10¹⁴ FLOPS kimanta kawai kwamfutar aiki ko ƙaramin gungun kwamfutoci, awanni zuwa kwanaki a kowane gudu.Tun: 1990 kwaikwayon discrete dislocation dynamics na farko na crystal plasticity.

Girman fim siriri

Atom suna zuwa ɗaya bayan ɗaya a fuska suna mannewa, tsalle ko binne juna yayin da fim yake taruwa layi bayan layi.

Tambayar da yake amsawa: Shin wannan fim zai girma da santsi, ko mara santsi kuma cike da lahani?

Yana barin: Ainihin ɗakunan sanyawa suna da gurɓata da kwarara mara daidaito da kwararar zarra ta kamala ba ta haɗa ba.

Yana gudana a: kusan 10¹³ FLOPS kimanta kawai kwamfutar aiki; awanni a kowane fim da aka kwaikwaya.Tun: 1966 samfuran kinetic Monte Carlo na farko na atom suna zuwa fuska mai girma.

Jerin lalacewar radiation a kayayyaki

Atom mai sauri da aka buga cikin kristal, ana bin diddigin yadda yake kawar da maƙwabta yana barin gurbi, don hasashen yadda ƙarfe masu fuskantar radiation ke lalacewa.

Tambayar da yake amsawa: Zarra nawa karo ɗaya ke fitarwa daga kristal?

Yana barin: Lahani sai su ci gaba da canzawa shekaru, nesa da cascade, kuma suna buƙatar wasu hanyoyi don cike gibin.

Yana gudana a: kusan 10¹³ FLOPS kimanta kawai miliyoyin zarra na picoseconds goma-goma, ana maimaitawa don alkibla da yawa na karo.Tun: 1960 Gibson, Goland, Milgram and Vineyard's dynamics of radiation damage in a copper lattice. tushe

Faɗaɗa gungun gaurayen ƙarfe

Kuzarin gauraya ana rubuta shi a matsayin jimlar kan ƙananan gungun zarra maƙwabta, don haka tsari da zane-zanen lokaci za a iya ɗaukar samfur da Monte Carlo.

Tambayar da yake amsawa: Waɗanne tsarin zarra gauraya ke fifita, kuma yaushe take tsarawa?

Yana barin: Faɗaɗawar an ɗaure ta da wani raga kuma na iya rasa gudummawar girgiza da maganadisu.

Yana gudana a: kusan 10¹² FLOPS kimanta kawai ɗaruruwan kuzari daga ƙa’idodin farko, sannan Monte Carlo na lattice mai ƙarancin lissafi.Tun: 1984 Sanchez, Ducastelle and Gratias’s generalised cluster description of multicomponent systems. tushe

Crystal plasticity finite-element modelling

Hatsin ƙarfe suna lanƙwasuwa ta zamewa a kan wasu saman kristal na musamman, tare da alkiblarsu ɗaya-ɗaya, don hasashen ƙarfi, tsari da ɗabi’ar sarrafawa.

Tambayar da yake amsawa: Yaya alkiblar kristal ke tantance yadda ƙarfe ke lanƙwasuwa da taurara?

Yana barin: An daidaita dokokin ƙarfafawa ga gwaje-gwaje kuma ba sa ɗauke da tarihin kowane lahani na dislocation guda.

Yana gudana a: kusan 10¹² FLOPS kimanta kawai samfuran finite-element na dubban ƙwayoyi.Tun: 1982 Binciken Peirce, Asaro da Needleman na lanƙwasuwa marar daidaito da ta keɓe a ductile single crystals. tushe

Kwaikwayon micromagnetic

Alkiblar maganadisu a cikin maganadisu, an raba ta zuwa ƙwayoyi, tare da musaya, anisotropy da filayen ɓata, don bin diddigin yadda domains ke samuwa da sauyawa.

Tambayar da yake amsawa: Yaya maganaɗisun ƙaramin maganaɗisu ke juyawa?

Yana barin: Ana kula da zafi a sauƙaƙe ƙwarai, kuma ƙwayoyin raga da suka fi tsawon musayar girma suna rasa cikakken bayani.

Yana gudana a: kusan 10¹² FLOPS kimanta kawai gudun finite-difference da miliyoyin ɗakuna.Tun: 1988 Binciken micromagnetic mai girma uku na Schabes da Bertram na hanyoyin magnetisation a cubes na ferromagnetic. tushe

Jigilar caji na organic semiconductor

Electrons ko holes suna tsalle tsakanin ƙwayoyin zarra marasa tsari, ana kwaikwayo su da tafiya ta bazuwar don hasashen motsi a lantarki na filastik.

Tambayar da yake amsawa: Yaya sauri caji ke motsawa ta cikin abu na halitta mara tsari?

Yana barin: Ana zaton siffofin yawan tsalle, kuma an sauƙaƙa tsarin siffa.

Yana gudana a: kusan 10¹¹ FLOPS kimanta kawai Tsallake-tsallaken Monte Carlo a kan manyan lattice.Tun: 1993 Bassler's Monte Carlo simulation of charge transport in disordered organic photoconductors. tushe

Lissafin lattice thermal-conductivity

Zafin da girgizar lattice ke ɗauka, tare da yawan watsawarsu daga ƙa’idodin farko, don hasashen yadda kristal ke ɗaukar zafi ba tare da daidaitawa ba.

Tambayar da yake amsawa: Yaya kristal ke ɗaukar zafi da kyau, daga zarra kaɗai?

Yana barin: Kayan da girgizarsu ba ta bin ƙa’ida sosai da marasa tsari suna buƙatar ƙarin hanyoyin lissafi na musamman.

Yana gudana a: kusan 10¹⁵ FLOPS kimanta kawai dubban lissafin ƙarfi a cikin supercell.Tun: 2007 Broido, Malorny, Birner, Mingo and Stewart's intrinsic lattice thermal conductivity of semiconductors from first principles. tushe

Diffusion-limited aggregation

Ɓurɓushi suna yawo bazuwar har sai sun manne a gungu mai girma, suna samar da fractals masu rassa kamar dendrites da ma’adinai.

Tambayar da yake amsawa: Me ya sa masu tafiya bazuwar ke girma gungun fractal masu rassa?

Yana barin: Yana yin samfurin ƙa’idar girma ɗaya kawai ta kamala, ba tare da kuzarin saman ko sinadarai ba.

Yana gudana a: kusan 10⁸ FLOPS kimanta kawai miliyoyin masu tafiya a kan lattice.Tun: 1981 Diffusion-limited aggregation na Witten da Sander, abin da ke faruwa a yanayin da ke bakin sauyi na motsi. tushe

Samfuran generative na kristal

Samfurin diffusion ko variational da aka horar da lu’ulu’u da aka sani yana ba da shawarar sababbin tsare-tsare masu maimaitawa, sannan a duba su a sassauta da lissafin quantum-mechanical.

Tambayar da yake amsawa: Shin samfuri zai iya ƙirƙiro sababbin kayayyaki masu daidaito maimakon tantance sanannu?

Yana barin: Yawancin tsare-tsaren da aka ba da shawara ba su da ɗorewa ko ba za a iya yinsu ba, kuma samfurin bai san yadda zai haɗa ko ɗaya daga cikinsu ba.

Yana gudana a: kusan 10¹⁸ FLOPS kimanta kawai makonni na horon GPU, sannan bututun bincike na electronic-structure.Tun: 2021 Crystal diffusion variational autoencoder na Xie da abokan aiki don samar da kayan lokaci-lokaci. tushe

Catalysis

Ƙwayar zarra mai martani tana manne a fuskar catalyst, ana lissafa ta mataki-mataki don gano hanyar da take rage kuzarin da martanin yake buƙata.

Tambayar da yake amsawa: Wane saman, da wane tsarin zarra a kansa, ke gaggauta wannan hali na sinadarai mafi yawa?

Yana barin: Ainihin catalysts suna da lahani, guba da tsufa da tsabtataccen saman samfuri ba ya taɓa fuskanta.

Yana gudana a: kusan 10¹⁵ FLOPS kimanta kawai gungun kwamfutoci na jami’a, kwanaki a kowace fuskar catalyst da ake la’akari da ita.Tun: 1995 lissafin quantum na farko da ke taswirar hanyar martani a fuskar catalyst.

Samfurin batura da tantanin electrochemical

Cikakken batir ko fuel cell, electrodes, electrolyte da mu’amalolinsa, ana yin samfuri tare ta caji, fitar da caji da ɗumama a zagaye da yawa.

Tambayar da yake amsawa: Zagaye nawa wannan baturi zai tsira kafin ya lalace, kuma yaya zafi zai yi?

Yana barin: Lalacewa a tsawon shekaru na amfani na gaske har yanzu galibi ana tsawaita ta daga gajerun gwaje-gwajen da aka hanzarta, ba a kwaikwaye ta kai tsaye ba.

Yana gudana a: kusan 10¹⁴ FLOPS kimanta kawai kwamfutar aiki ko ƙaramin gungun kwamfutoci, awanni a kowane gwajin zagayen da aka kwaikwaya.Tun: 1975 samfuran lissafi na farko na caji da fitar da cajin electrode na batir.

Tsatsa

Fuskar ƙarfe tana rasa atom ga martanin electrochemical da muhallinta, ana bi yayin da take yin ramuka, raguwa ko samar da shafi mai kariya.

Tambayar da yake amsawa: Har yaushe wannan ƙarfe zai ɗauka kafin tsatsa ta ci shi?

Yana barin: Ainihin tsatsa yana dogara sosai da gurɓata na gida, karce-karce a saman da wutar da ba a so da samfurin kamala ya bari.

Yana gudana a: kusan 10¹³ FLOPS kimanta kawai kwamfutar aiki; awanni a kowane yanayin tsatsa.Tun: 1970 samfuran kwamfuta na farko na ramuka da tsatsa ta electrochemical.

Kafuwar kristal

Ƙwayoyin zarra ko ions a cikin maganin da ya cika fiye da kima suna samun juna kuma suna kullewa cikin lattice na kristal mai girma, ana amfani da su don hasashen yadda wani sinadari zai zama kristal.

Tambayar da yake amsawa: Wane siffa da girman crystals wannan tsari zai samar da gaske?

Yana barin: Nucleation, samuwar gungu na farko, yana faruwa a ƙaramin mizani kuma cikin saurin da har yanzu ba za a iya lura da shi ko a lissafa shi kai tsaye gaba ɗaya ba.

Yana gudana a: kusan 10¹³ FLOPS kimanta kawai kwamfutar aiki ko ƙaramin gungun kwamfutoci, awanni a kowane tarin da aka kwaikwaya.Tun: 1988 samfuran lissafi na farko na nucleation da girma daga ruwa da ya wuce iyakar narkewa (supersaturated).

Injiniyancin reactor na sinadarai

Kwararar ruwa, haɗawa, zafi da ɗaruruwan matakan martani a cikin tankin masana’antu, ana yin samfuri tare don hasashen yawan kayan da za su fito.

Tambayar da yake amsawa: Shin wannan ƙirar reactor za ta gauraya da sanyi da sauri isa don samun halin sinadari mai tsabta da aminci?

Yana barin: Ƙara girma daga ƙaramin reactor na gwaji zuwa cikakke na masana’antu har yanzu yana rasa daidaito ta hanyoyin da injiniyoyi ke gyarawa ta ƙwarewa.

Yana gudana a: kusan 10¹⁵ FLOPS kimanta kawai gungun kwamfutoci na jami’a ko masana’antu, kwanaki a kowace ƙira da ake nazari.Tun: 1970 samfuran computational fluid dynamics na farko na reactor na sinadarai na masana’antu.

Kinetics na polymerisation

Ƙananan ƙwayoyin zarra ta halitta suna haɗuwa mataki-mataki zuwa dogayen sarƙoƙi, ana bin diddigi don hasashen tsawon da suke girma da yadda suke daidaito a ƙarshe.

Tambayar da yake amsawa: Yaya tsawon sarƙoƙin polymer zai kasance, kuma nawa zai bambanta?

Yana barin: Martanin gefe da ke rassa ko ƙare sarƙoƙi da wuri yawanci ana sauƙaƙa su zuwa ƙananan matsakaitan adadi kaɗan.

Yana gudana a: kusan 10¹² FLOPS kimanta kawai kwamfutar tafi-da-gidanka; cikakken kwaikwayon batch yana ɗaukar mintuna.Tun: 1968 samfuran kinetic da aka lissafa na farko na polymerisation mai girma ta sarƙa.

Samfurin fuel-cell membrane da sufuri

Ruwa, proton da iskar gas suna motsawa ta fim da electrodes na ƙwayar mai, don hasashen aiki da lokacin da take bushewa ko ambaliya.

Tambayar da yake amsawa: Yaya ruwa da caji ke motsawa ta membrane na fuel cell?

Yana barin: Jigilar membrane tana dogara ne da dokokin da aka daidaita, kuma ruwa a cikin ramuka yana da wuyar yi masa samfuri.

Yana gudana a: kusan 10¹⁰ FLOPS kimanta kawai samfuran ƙwayoyin halitta masu girma biyu ko uku, masu sauƙi a kwamfutar aiki.Tun: 1991 Samfurin ƙwayar mai amfani da polymer electrolyte na Springer, Zawodzinski da Gottesfeld. tushe

Samfurin hanyar sadarwar ramuka

Dutse mai ramuka ko electrode da aka rage zuwa hanyar sadarwa ta ramuka da kunkuntar mashigai, ta inda ruwa yake shiga mataki-mataki, don hasashen kwarara da halin capillary.

Tambayar da yake amsawa: Yaya ruwa ke cika kuma yake motsawa ta cikin abu mai ramuka?

Yana barin: An sauƙaƙa ainihin siffofin ramuka zuwa bututu da ƙwallaye.

Yana gudana a: kusan 10¹⁰ FLOPS kimanta kawai hanyoyin sadarwa na har miliyoyin ramuka, masu ƙarancin lissafi idan aka kwatanta da kwararar kai tsaye.Tun: 1956 Fatt's network model of porous media. tushe