Integrating high-throughput computations and experimental knowledge to advance design and discovery of novel functional materials

The ability of first-principles computational approaches to provide access to relevant properties of materials is critical for accelerating the pace at which materials design and discovery occurs. Yet, in many instances the complexity of the properties of interest renders direct, first-principles calculations difficult to attain within the required accuracy. A practical way of dealing with this challenge is the development of physically motivated proxies and/or semi-empirical models that combine first-principles based methods with experimental knowledge in order to achieve computationally tractable approaches that are able to guide identification of novel functional materials. In this talk, I will discuss recent work in developing and applying such computational approaches to predict materials properties that were traditionally problematic to assess solely from first-principles. These properties include: (1) enthalpies of formation and related problem of predicting the existence – i.e. stability with respect to decomposition – of new/unreported compounds[1], and (2) electric and thermal transport properties of materials to advance the search for new photovoltaic[2] and thermoelectric materials[3]. In both cases our recent developments provide quantitative predictions of relevant properties, which, in turn, enable high-throughput calculations and identification of new candidate materials. Results of these efforts are open and available via NRELMatDB (http://materials.nrel.gov) and TEDesignLab (http://tedesignlab.org). [1] V. Stevanovic, X. Zhang, S. Lany, and A. Zunger, Phys. Rev. B 85, 115104 (2012) [2] R. E. Brandt, V. Stevanovic, D. S. Ginley, and T. Buonassisi, MRS Communications 5, 265 (2015) [3] Yan, P. Gorai, B. Ortiz, S. Miller, S. Barnett, T. Mason, V. Stevanovic, and E. S. Toberer, Energy Environ. Sci. 8, 983 (2015); P. Gorai, P. Parilla, E. S. Toberer, and V. Stevanovic, Chem. Mater. 27, 6213 (2015

The exact analytical solution for the gas lubricated bearing in the slip and continuum flow regime

The exact analytical solution for the compressible two-dimensional gas flow in the microbearing is presented. The general slip-corrected Reynolds lubrication equation is derived and it is shown that it possesses an exact analytical solution. It is obtained by a suitable transformation of the independent variable, and it provides the pressure distribution in the bearing as well as the mass flow rate through it. By neglecting the rarefaction effect, this solution is also applicable to the continuum gas flow in the bearing, which also does not exist in the open literature. The obtained analytical solution can be usefully applied for testing the other, experimental or numerical results

An exact analytical solution for the second order slip-corrected Reynolds lubrication equation

Izvedena je opšta Rejnoldsova jednačina podmazivanja za uslove strujanja sa klizanjem primenom opštih graničnih uslova klizanja drugog reda i pokazano je da ona ima tačno analitičko rešenje. Rešenje je dobijeno tansformacijom zavisno promenljive što je dovelo do mogućnosti analitičkog proračuna raspodele pritiska i masenog protoka u mikroležaju. Na taj način, poređenjem sa datim analitičkim rešenjem omogućena je provera eksperimentalnih i numeričkih rezultata za strujanje gasa u mikroležajima.We derive a general slip-corrected compressible Reynolds lubrication equation, valid for any choice of the slip velocities, and show that it possesses the exact analytical solution. It is obtained by a suitable transformation of the dependent variable, and it yields both the pressure distribution in the bearing and the mass flow rate through it. It can be usefully applied for testing the other, experimental or numerical results obtained under the same or similar physical conditions, against this solution

An exact analytical solution for the second order slip-corrected Reynolds lubrication equation

Izvedena je opšta Rejnoldsova jednačina podmazivanja za uslove strujanja sa klizanjem primenom opštih graničnih uslova klizanja drugog reda i pokazano je da ona ima tačno analitičko rešenje. Rešenje je dobijeno tansformacijom zavisno promenljive što je dovelo do mogućnosti analitičkog proračuna raspodele pritiska i masenog protoka u mikroležaju. Na taj način, poređenjem sa datim analitičkim rešenjem omogućena je provera eksperimentalnih i numeričkih rezultata za strujanje gasa u mikroležajima.We derive a general slip-corrected compressible Reynolds lubrication equation, valid for any choice of the slip velocities, and show that it possesses the exact analytical solution. It is obtained by a suitable transformation of the dependent variable, and it yields both the pressure distribution in the bearing and the mass flow rate through it. It can be usefully applied for testing the other, experimental or numerical results obtained under the same or similar physical conditions, against this solution

New accounting rules for the recognition and measurement of financial instruments: Some issues implied by the IFRS 9

Up until now accounting standards regarding financial instruments were changed several times. The latest change was the issuance of the IFRS 9 Financial instruments published for the purpose of simplifying the rules in its predecessor IAS 39 Financial instruments: recognition and measurement. From the above mentioned changes of accounting regulatory regime for financial instruments we may conclude that accounting bodies, so far, have not found the adequate approach and treatment for the financial instruments. They considered that fair value would be a revolutionary measure for the financial instruments and that this measure would provide more relevant, transparent and comparable information. But the standard setters did not predict that this measurement attribute might have an effect on earnings power and financial position of a company. In this paper we observe critiqually the main differences between IFRS 9 and IAS 39 regarding the recognition and measurement of financial instruments and with an emphasis on of some problems of early adoption of IFRS 9 by companies.Računovodstveni standardi vezani za finansijske instrumente menjani su nekoliko puta do sada. Najskorija promena ove vrste bila je publikovanje standarda pod nazivom MSFI 9 Finansijski instrumenti čija je svrha bila da zameni prethodni standard MRS 39 i da pojednostavi računovodstveni tretman finansijskih instrumenata. Ove česte promene navode na razmišljanje da je problematika finansijskih instrumenata veoma složena, te da donosioci standarda i regulatorna tela još uvek nisu pronašla odgovarajući tretman za finansijske instrumente. Iako su računovodstvena tela smatrala da je primena fer vrednosti za finansijske instrumente dovela do revolucije u računovodstvu, zato što produkuje transparentnu, relevantnu i uporedivu računovodstvenu informaciju, ipak nisu mogli da predvide kakve će promene fer vrednost imati na zarađivačku moć i finansijsku poziciju kompanije. U ovom članku dali smo kritički osvrt na glavne razlike između MSFI 9 i MRS 39 vezano za vrednovanje i priznavanje finansijskih instrumenata sa posebnim akcentom na neke probleme rane primene ovog standarda koji očekuju kompanije

Nadogradnja izveštavanja o upravljanju otpadom i održivom razvoju u bankarskom sektoru - primer Srbije

This paper examines banking industry practice in the area of circular economy reporting with the specific emphasis on waste management reporting in this sector. Paper answers the basic question - is financial service sector exempt from the circular economy reporting requirements having low material usage and resource consumption? Manuscript indicates that in Serbia waste management reporting in banks is in the early stage. Most of the waste management indicators in banks are included as integral part of sustainability reports or as part of management report. Paper indicates that less than half of the bank population in Serbia prepares standard report required by the Environmental Protection Agency. Having in mind these results, banks managers and state officials should take into consideration the fact that most of the banks do not report on flow of waste and most of these indicators are not regularly published on website implying that stakeholders and investors are not adequately informed on the inclusion of banks into circular economy environment. Lagging behind waste management requirements could be potentially hazardous having in mind the fact that Serbia strives towards European Union membership where the legislation and practical alignment with the EU regulation is inevitable process.U ovom radu istraživali smo praksu primene cirkularne ekonomije u bankarskom sektoru sa posebnim osvrtom na izveštavanje o upravljanju otpadom. Rad je pokušao da odgovori na klasično pitanje - da li je sektor finansijskih usluga kojem pripadaju i banke, izuzet od izveštavanja u kontekstu cirkularne ekonomije iz razloga što imaju nisko učešće trošenja materijala i prirodnih resursa prilikom obavljanja delatnosti? U ovom istraživanju indikativno je da u Srbiji izveštaj o upravljanju otpadom koji popunjavaju banke je u svom začetnom obliku. Najveći broj indikatora o upravljanju otpadom nalazi se u izveštaju o održivom razvoju koji banke pripremaju ili u izveštaju o poslovanju koji menadžment sastavlja radi polaganja računa stejkholderima. Istraživanje jasno ukazuje da ispod polovine banaka u Srbiji priprema standardni izveštaj koji zahteva Agencija za zaštitu životne sredine. Imajući u vidu ove rezultate, regulatori u državi, kao i menadžment banaka treba da imaju u vidu da banke ne prikazuju tokove otpada u svojim izveštajima, niti indikatore publikuju na svojim web stranicama. Ovo implicira da stejkholderi i investitori, kao važni korisnici, nisu adekvatno informisani o inkluziji banaka u sistem cirkularne ekonomije. Ukoliko i dalje budemo ostavljali po strani pitanja upravljanja otpadom, to može biti dodatni hazard imajući u vidu želju Srbije da bude punopravna članica EU gde je usklađivanje sa izuzetno obimnom regulativom u domenu upravljanja otpadom neizbežno

Regenerative features of semitendinosus and gracilis muscle tendons after anterior cruciate ligament reconstruction

Увод: Третман повреде предњег укрштеног лигамента се захваљујући сазнањима базичних и клиничких истраживања, развијао од неоперативног, преко екстракапсуларне стабилизације и примарне репарације лигамента, до реконструкције. Тетиве мишићa семитендинозусa и грaцилисa (СтГ) су присутне у хируршкој реконструкцији кaо aлтернaтивни извор грaфтa још од средине прошлог века, а данас обезбеђује више снопова чиме се приближава нормалној анатомији уз упитан квалитет прорастања графта у коштаним тунелима и одсуство ригидне коштане фиксације. Савремена хируршка техника реконструкцију предње укрштене везе сагледава веома комплексно од дијагнозе, преко, индивидуалних, пацијенту прилагођених анатомских параметара у избору графта и позиционирању тунела, до начина фиксације и рехабилитације. С обзиром дa је употребa тетиве мишићa семитендинозусa и грaцилисa постaлa све популaрнијa при реконструкцији предњег укрштеног лигaментa, повећaнa је и пaжњa нa морбидитет донорске регије и квалитет коштане фиксације, a могућност дa дође до потпуне регенерaције нaкон ресекције пуне дужине и дебљине тетивa чини се чудесном појaвом. Циљеви: (I) Показати регенеративни потенцијал тетива мишића семитендинозуса и грацилиса након њихове ресекције и употребе као аутотрансплантата код реконструкције предњег укрштеног лигамента (LCA) колена: ултразвучна, морфолошка и МР анализа. (II) Дефинисати потенцијал и карактеристике прорастања тетивних аутотрансплатата мишића семитендинозуса и грацилиса у коштаним тунелима тибије и/или фемура након реконструкције предњег укрштеног лигамента колена. (III) Извршити анализу исхода лечења током ране фазе рехабилитације и средњерочног – двогодишњег праћења пацијената након реконструкције предњег укрштеног лигамента колена: поређење две врсте фиксације у феморалном коштаном тунелу (транскондиларна фиксација и интерферентни завртањ) са претпоставком о супериорности транскондиларне фиксације...Objective: The treatment оf the anterior cruciate ligament rupture was developed from non-operating, through extracapsular stabilization and primary ligament repair to reconstruction, after knowledge of basic and clinical research. Semitendinosus and gracilis muscle tendons (StG) are alternative source of graft since mid of last century, but nowdays provides two bundles similar to normal ACL anatomy even with questionable graft tunnels ingrowth and the absence of rigid bone fixation. Modern surgical techniques are considering diagnosis, individual, patient anatomical parameters in the selection of graft and positioning of the tunnel, and the way of fixation and rehabilitation. Since semitendinosus and gracilis muscle tendons became more popular in the reconstruction of the anterior cruciate ligament, there is increased attention on the morbidity and the quality of tendon bone fixation. a Complete regeneration possibility after resection of full length and thickness seems like miracle in human anatomy Aims: (I) to analyze the regenerative potential of semitendinosus and gracilis muscle tendon after their resection and use as a autograft in reconstruction of the anterior cruciate ligament (ACL): diagnostics with ultrasound, MRI and biopsy; (II) to demonstrate the potential and characteristics of tendon's ingrowth in bone tunnels after reconstruction of the anterior cruciate ligament; (III) to analyze treatment outcome during the early stages of rehabilitation and medium-term - a two-year follow-up of patients after reconstruction of the anterior cruciate ligament: comparison of two types of fixation in the femoral bone tunnel (transcondylar and interference screw fixation) with the assumption of transcondylar fixation superiority. Methodology: From 2009 to 2011, among 150 patients with anterior cruciate ligament reconstruction (double graft St / G or triple to quadruple St) we prospectively followed 50 patients who agreed to participate in the study, and meet the criteria: unilateral anterior cruciate ligament injuries less than than 6 months old, 18 to 40 years of age, lesion confirmed on arthroscopy or MRI..