In this dissertation is exemplified how different laser based methods are applied in high-resolution spectroscopic studies of internal properties of diatomic molecules. A molecular beam apparatus assembly is described, where a laser ablation source is combined with a time-of-flight mass spectrometer. Compounds investigated with this equipment are hafnium sulfide and hafnium oxide. The molecules are excited and ionized applying the resonant two-photon ionization (R2PI) scheme, which is a sensitive absorption and detection technique for probing the population of an excited state. By means of the DC Stark effect, permanent electric dipole moments of HfS in the D 1Π state and HfO in the b 3Π1 state are determined while the molecules are exposed to a static electric field. Under field-free conditions low temperature rotationally resolved spectra are recorded, generating line positions from which molecular parameters are derived. The R2PI method, modified with an adjustable delay time, is also used in lifetime measurements of individual rotational levels of the HfS D 1Π and HfO b 3Π1 states. Oscillator strengths for transitions from the ground state are calculated, and in this connection basic concepts like Einstein coefficients, line strengths and Hönl-London factors, are surveyed. Theoretical calculation of lifetimes is discussed in view of the fact that a commonly available computer program (LEVEL 7.5 by Le Roy) gives erroneous output. Some coherence and quantum interference related phenomena, such as electromagnetically induced transparency (EIT) and Autler-Townes (AT) splitting, are presented in the latter part of this thesis. Fundamental concepts and relations are introduced and explained. The driven three-level cascade system is elucidated, including some of its experimental applications to alkali metal dimers, Na2 and Li2. A triple resonance spectroscopy experiment is described in terms of a three-laser, four-level inverted-Y excitation scheme, implemented in Na2. The accompanying density matrix formalism, providing the basis for theoretical simulations, is accounted for. From analysis of the results an absolute value of the electric dipole moment matrix element (transition moment) is extracted, using the AC Stark effect. Some recently reported unexpected experimental results and unforeseen features, occurring in Doppler broadened samples and related to the open character of molecular systems, are briefly commented.

Quantum chemistry has nowadays become a powerful and efficient tool that can be successfully used for studies of biosystems. It is therefore possibleto model the enzyme active-site and the reactions undergoing into it, as well as obtaining quite accurate energetic profiles. Important conclusions can be drawn from such profiles about the  plausibility of different putative mechanisms. Density Functional Theory is used in the present thesis for investigation of the catalytic mechanism of dioxygenase metallo-enzymes and synthetic model complexes. Three enzymes were studied – Homoprotocatechuate 2,3-dioxygenase isolated from Brevibacterium fuscum (Bf 2,3-HPCD), Manganese-Dependent Homoprotocatechuate 2,3-Dioxygenase (MndD) and Homogentisate Dioxygenase (HGD). Models consisting of 55 to 208 atoms have been built from X-ray crystal structures and used in the calculations. The computed energies were put in energy curves and were used for estimation of the feasibility of the suggested reaction mechanisms. A non-heme [(L4Me4)Fe(III)]+3 complex that mimics the reactivity of intradiol dioxygenases, and a heme [T(o-Cl)PPFe] complex catalyzing the stepwise oxidation of cyclohexane to adipic acid, were also studied. For the enzymes and the non-heme biomimetic complex the reaction was found to follow a mechanism that was previously suggested for extradiol and intradiol dioxygenases – ordered substrates binding and formation of peroxo species, which further undergoes homolytic O-O bond cleavage. Different reaction steps appear to be rate limiting in the particular cases: proton transfer from the substrate to the peroxide in Bf 2,3-HPCD, the formation of the peroxo bridge in HGD and the biomimetic complex, and notably, spin transition in MndD. The catalytic oxidation of cyclohexane to adipic acid in the presence of molecular oxygen as oxidant was studied, a reaction of great importance for the chemical industry. Reaction mechanism is suggested, involving several consecutive oxidative steps. The highest calculated enthalpy of activation is 17.8 kcal/mol for the second oxidative step. / At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 4: In progress, Paper 5: In progress

The structure, bonding and chemistry of water and hydroxyl on metal surfaces are presented. Synchrotron based x-ray photoelectron- and x-ray absorption spectroscopy along with density functional theory calculations mainly form the basis of the results. Conditions span the temperature range 35 - 520 K and pressures from ultra-high vacuum (~10 fAtm) to near ambient pressures (~1 mAtm). The results provide, e.g, new insights on the importance of hydrogen bonding for surface chemical kinetics. Water adsorbs intact on the Pt(111), Ru(001) and Cu(110) surfaces at low temperatures forming 2-dimensional wetting layers where bonding to the metal (M) mainly occurs via H2O-M and M-HOH bonds. Observed isotope differences in structure and kinetics for H2O and D2O adsorption on Ru(001) are due to qualitatively different surface chemistries. D2O desorbs intact but H2O dissociates in kinetic competition with desorption similar to the D2O/Cu(110) system. The intact water layers are very sensitive to x-ray and electron induced damage. The mixed H2O:OH phase on Ru(001) consists of stripe-like structures 4 to 6 Ru lattice parameters wide where OH decorates the edges of the stripes. On Pt(111), two different long-range ordered mixed H2O:OH structures are found to be inter-related by geometric distortions originating from the asymmetric H-bond donor-acceptor properties of OH towards H2O. Water adsorption on Cu(110) was studied at near ambient conditions and compared to Cu(111). Whereas Cu(111) remains clean, Cu(110) holds significant amounts of water in a mixed H2O:OH layer. The difference is explained by the differing activation barriers for water dissociation, leading to the presence of OH groups on Cu(110) which lowers the desorption kinetics of water by orders of magnitude due to the formation of strong H2O-OH bonds. By lowering the activation barrier for water dissociation on Cu(111) by pre-adsorbing atomic O, generating adsorbed OH, similar results to those on Cu(110) are obtained.

This thesis presents briefly the application of quantum mechanics on systems ofchemical interest, i.e., the field of quantum chemistry and computational chemistry.The molecules of the ten-electron series, hydrogen fluoride, water, ammonia,methane and neon, are taken as computational examples. Some applications ofquantum chemistry are then shown on these systems, with emphasis on the natureof the molecular bonds. Conceptual methods of chemistry and theoreticalchemistry for these systems are shown to be valid with some restrictions, as theseinterpretations does not represent physically measurable entities.The orbitals and orbital energies of neon is studied, the binding van der Waalsinteractionresulting in a Ne2 molecule is studied with a theoretical bond lengthof 3.23 °A and dissociation energy of 81.75 μEh. The equilibrium geometries ofFH, H2O, NH3 and CH4 are studied and the strength and character of the bondsinvolved evaluated using bond order, dipole moment, Mulliken population analysisand L¨owdin population analysis. The concept of electronegativity is studied in thecontext of electron transfer. Lastly, the barrier of inversion for NH3 is studied, withan obtained barrier height of 8.46 mEh and relatively constant electron transfer.

The mechanical pulping industry has been developing throughout the years, due to competitive prices in the electricity market and good accessibility of wood. This has made it possible for such and “expensive” process to further develop. Today, with increasing electricity prizes, it is of great interest to reduce electrical consumption in mechanical pulping industry, since the process consumes large amounts of electricity. Braviken paper mill is starting up a new thermomechanical pulping line, scheduled for start-up in August 2008, which aims to reduce electrical consumption. The new line will include chip pre-treatment equipment such as an impregnator, an Andrtiz Impressafiner (Screw press), a high intensity primary stage refines double disc (DD), and a new low consistency refiner (LC), significantly bigger than those earlier available on the market. This master´s thesis is one out of three Master´s thesis made at Braviken paper mill during spring 2008. They all are connected, and are investigating the possibility to reduce electric energy consumption within TMP production. Master´s thesis concerning high consistency refining was done by Dino Muhic, “High consistency refining of mechanical pulps during varying refining conditions”, and low consistency refining written by Fredrik Johansson “Increased energy efficiency in low consistency refining”. Chip pre-treatment is to be used to reduce electrical consumption. Mechanical pre-treatment, such as using an Andrtiz Impressafiner demolishes the chips while also making it possible to impregnate the chips with chemicals, the later giving additional possibilities to reduce electricity consumption. Chemical chip pre-treatment decreases the lignin softening temperature, which benefits the refining process, yielding longer and less damaged fibers that will create a fibrous pulp with reduced electrical energy input.The goal for this study was to investigate the effect of alkaline-peroxide on chip pre-treatment by using a design of experiment method, in terms of electric energy consumption for the process, strength properties, opacity and ISO-brightness within the pulp/sheets. The trials were built up as a factorial experiment, with two factors, alkaline and peroxide, with two levels each (high and low). The high level for alkaline was 15 kg/t and 10 kg/t for the low level, and the high level for peroxide was 10 kg/t and 5 kg/t for the low level. This resulted in four trials with two zero-points, and two reference pulps, one normal TMP, thermomechanical pulp, and the other TMP with pressafiner and water. The trials showed that adding alkaline-peroxide clearly had an impact on pulp properties, such as increased strength properties, fiber length improvements and less shives could be found in the alkaline-peroxide treated pulps. The yield was highest for the normal TMP, about 99% and it decreased with increasing alkaline addition, the lowest value was achieved for the pulps containing the highest dose of alkaline, about 95%. The optical properties were more or less as expected. Opacity had the highest value for the pulps that had been made from chips with the highest total alkaline level. The ISO brightness was highest for pulps containing low level of alkaline. It could not be decided if the electricity demand had been reduced for the chemically treated pulps; it actually had the opposite effect as expected. The chemically treated pulps demanded a higher SEC, specific energy consumption, compared to the reference pulps. This result could have depended on the small pilot plant high consistency refiners at CTP, Centre technique du papier, Grenoble, France, due to the plate size and what kind of plats that were used. To do trials like this and to be able to draw correct conclusions relevant for a full scale plant, bigger refiners might give a more comparable result. It was clear that the fiber properties had improved, which could be the key to reduce electricity when LE- (low-energy) plates are used in the HC-refiner. A higher intensity could be used and electricity energy could be saved.

<p> </p><p><p>The mechanical pulping industry has been developing throughout the years, due to competitive prices in the electricity market and good accessibility of wood. This has made it possible for such and “expensive” process to further develop. Today, with increasing electricity prizes, it is of great interest to reduce electrical consumption in mechanical pulping industry, since the process consumes large amounts of electricity. Braviken paper mill is starting up a new thermomechanical pulping line, scheduled for start-up in August 2008, which aims to reduce electrical consumption. The new line will include chip pre-treatment equipment such as an impregnator, an Andrtiz Impressafiner (Screw press), a high intensity primary stage refines double disc (DD), and a new low consistency refiner (LC), significantly bigger than those earlier available on the market. This master´s thesis is one out of three Master´s thesis made at Braviken paper mill during spring 2008. They all are connected, and are investigating the possibility to reduce electric energy consumption within TMP production. Master´s thesis concerning high consistency refining was done by Dino Muhic, “<em>High consistency refining of mechanical pulps during varying refining conditions</em>”, and low consistency refining written by Fredrik Johansson “I<em>ncreased energy efficiency in low consistency refining</em>”.</p><p><p>Chip pre-treatment is to be used to reduce electrical consumption. Mechanical pre-treatment, such as using an Andrtiz Impressafiner demolishes the chips while also making it possible to impregnate the chips with chemicals, the later giving additional possibilities to reduce electricity consumption. Chemical chip pre-treatment decreases the lignin softening temperature, which benefits the refining process, yielding longer and less damaged fibers that will create a fibrous pulp with reduced electrical energy input.The goal for this study was to investigate the effect of alkaline-peroxide on chip pre-treatment by using a design of experiment method, in terms of electric energy consumption for the process, strength properties, opacity and ISO-brightness within the pulp/sheets. The trials were built up as a factorial experiment, with two factors, alkaline and peroxide, with two levels each (high and low). The high level for alkaline was 15 kg/t and 10 kg/t for the low level, and the high level for peroxide was 10 kg/t and 5 kg/t for the low level. This resulted in four trials with two zero-points, and two reference pulps, one normal TMP, thermomechanical pulp, and the other TMP with pressafiner and water.</p><p>The trials showed that adding alkaline-peroxide clearly had an impact on pulp properties, such as increased strength properties, fiber length improvements and less shives could be found in the alkaline-peroxide treated pulps. The yield was highest for the normal TMP, about 99% and it decreased with increasing alkaline addition, the lowest value was achieved for the pulps containing the highest dose of alkaline, about 95%. The optical properties were more or less as expected. Opacity had the highest value for the pulps that had been made from chips with the highest total alkaline level. The ISO brightness was highest for pulps containing low level of alkaline. It could not be decided if the electricity demand had been reduced for the chemically treated pulps; it actually had the opposite effect as expected. The chemically treated pulps demanded a higher SEC, specific energy consumption, compared to the reference pulps. This result could have depended on the small pilot plant high consistency refiners at CTP, Centre technique du papier, Grenoble, France, due to the plate size and what kind of plats that were used. To do trials like this and to be able to draw correct conclusions relevant for a full scale plant, bigger refiners might give a more comparable result. It was clear that the fiber properties had improved, which could be the key to reduce electricity when LE- (low-energy) plates are used in the HC-refiner. A higher intensity could be used and electricity energy could be saved.</p></p></p>

En central del i reningsverkens behandling av avloppsvatten är att dosera fällningskemikalier i syfte att reducera halten fosfor samt organiskt material. Under fällningsprocessen är det viktigt att det sker en snabb och fullständig inblandning av fällningsmedlet i avloppsvattnet för att uppnå goda reningsresultat. På Henriksdals reningsverk i Stockholm undersöks möjligheten att tillämpa en doseringsanordning som med hjälp av tryckluft doserar fällningskemikalien genom ett perforerat rör från kanalens botten för att på detta vis åstadkomma en effektiv inblandning. Anordningen, en doserramp, är tänkt att utnyttjas som extra fällningssteg under högflödesrening, vilket förekommer när det inkommande flödet överskrider reningsverkets hydrauliska kapacitet och uppstår vanligtvis vid kraftiga skyfall eller snösmältningsperioder. Under dessa perioder bräddas avloppsvattnet förbi den biologiska behandlingen, antingen till sandfiltreringen eller direkt till recipienten vilket resulterar i utsläpp av avloppsvatten med förhöjda föroreningshalter. Projektet utgick efter befintlig design och modell för dosering av fällningsmedel med tryckluft. Genom pilotförsök har sedermera en egenutvecklad doserramp utformats, utvärderats och optimerats i ändamål att kunna implementeras i verksamheten på Henriksdals reningsverk. Pilotförsöken kompletterades med teoretiska beräkningar av de resulterande tryckförlusterna genom rörsystemet via Darcy-Weisbachs ekvation. Tester utfördes på en doserramp i fullstor skala med två olika rördimensioner, DN50 (innerdiameter 50 mm) respektive DN25 (innerdiameter 25 mm) med en horisontell rörlängd på 4 m. Som vätskemedium användes vatten från reningsverket. Resultaten från experimenten med båda rördimensionerna visade att bäst prestanda uppnåddes när en korrigerad hålbild med avtagande centrumavstånd mellan luftningshålen implementerades i kombination med att luftningshålen vinklades vertikalt nedåt. Vid experiment med den större rördimensionen DN50 uppmättes bäst prestanda när den horisontella rördelen fylldes med fyllkroppar vilka fyllde funktionen att finfördela luft- och vätskeblandningen och samtidigt bibehålla en hög turbulens längs det horisontella röret. Den resulterande tryckförlusten genom doserrampen beräknades till 4–8 bar beroende på vätskekälla och ingående lufttryck.

Sammanfattning   Syfte: Syftet med denna studie var att undersöka vilken påverkan en stabiliserad tennfluorid tandkräm har avseende gingivit på kort och långsikt jämfört med konventionell fluoridtandkräm. Metod: En allmän litteraturstudie där sökning samt insamling av originalstudier från olika tillförlitliga databaser utfördes på ett systematiskt sätt. Databaserna som användes var CINAHL, DOSS och PubMed. Sökningen och sökorden utgick från litteraturstudiens syfte där urvalet begränsades med inklusions- och exklusionskriterier. Totalt valdes 14 originalstudier, vilka kvalitetsgranskades och presenterades.  Resultat: Utvalda originalstudier delades in i tre olika underrubriker: tennfluoridens effekt på gingivit kortsiktigt och tennfluoridens effekt på gingivit långsiktigt samt tennfluoridens effekt på bakteriefloran som spelar roll vid gingivitförekomsten. Resultatet visar fler fördelar med att använda en tennfluoridtandkräm jämfört med en konventionell fluoridtandkräm avseende patienter med gingivit. Resultatet visar även färre aktiva patogena bakterier i hela munnen vid användning av tennfluoridtandkräm. Slutsats: tandkrämer som innehåller tennfluorid kan ha förebyggande och terapeutiska effekter mot plack och gingivit. Framför allt ger den fler fördelar än en vanlig konventionell fluoridtandkräm i den dagliga munhygienrutinen. Flera studier med större population bör utföras för att säkerställa resultaten och kunna driva rekommendationen via Socialstyrelsens riktlinjer. / Stannous fluoride Toothpaste and plaque-induced gingivitis  -A comparison between stannous fluoride and conventional toothpaste A literature study Summary   Aim: The aim of this study was to investigate the effect of a stabilized stannous fluoride toothpaste on gingivitis in the short and long term compared to conventional sodium fluoride toothpaste. Method: A literature study , the searching and collecting  of articles was performed in a systematic way from specific databases CINAHL, DOSS and PubMed. The search and the keywords were based on the purpose of the study and the selection was according to the inclusion and exclusion criteria. A total of 14 original articles were selected, which were quality reviewed and presented. Results: Selected articles were divided into three different subheadings: the effect of stannous fluoride on gingivitis in the short term, the effects of stannous fluoride on gingivitis in the long term and the effect of stannous fluoride on the bacterial flora that plays a role in the occurrence of gingivitis. The results showed more advantages of using a stannous fluoride toothpaste compared to a conventional fluoride toothpaste for patients with gingivitis. The results also showed less active pathogenic bacteria throughout the mouth when using toothpaste containing stannous fluoride. Conclusion: Toothpastes that contain stannous fluoride can have preventive and therapeutic effects against plaque and gingivitis. Above all, it provides more benefits than a regular conventional sodium fluoride toothpaste in the daily oral hygiene routine. However, future studies with larger population should be carried out to ensure the results and be able to pursue the recommendation via the Swedish National Board of Health and Welfare's guidelines.

The purpose of this study is to explore how picture books can be used in understanding of chemical processes through teaching practices in pre-schools. More specifically, the study aims to contribute with knowledge about how chemical energy is described and related to in picture books intended for children between 3 and 5 years old. The empirical material consisted of 23 books, which were studied using an inductive approach of content analysis. The result of the study showed that the use of science language was nearly non-existent and in general there were very few mentions of words that could be used to describe chemical energy or processes related to this subject. Researches have demonstrated that the specific science language is used in very specific contexts and is therefore a more difficult language to learn, get knowledge of and use. Previous research has shown that books can be used successfully in teaching, and storytelling has proven to be an effective method for language development. This study has shown that the mediation of knowledge about, and in connection to, chemical energy was presented in a low degree in picture books. For the teacher, this entails the need to bring attention to, describe and mediate knowledge themselves to promote learning in the regarded area. This requires a more conscious approach when using picture books as a pedagogic tool. / Syftet med denna studie är att undersöka hur bilderböcker kan användas för att förklara kemiska energiprocesser i den pedagogiska verksamheten i förskolan. Mer specifikt har studien fokuserat på att bidra med kunskap om hur kemisk energi beskrivs och relateras till i bilderböcker avsedda för barn mellan 3 till 5 år. Det empiriska materialet utgjordes av 23 böcker som har studerats med kvalitativ innehållsanalys med en induktiv ansats. Studiens resultat visade att användandet av ett naturvetenskapligt språk var närmast obefintligt i det studerade materialet och att det generellt var få benämnda ord som användes för att beskriva kemisk energi eller relaterade processer. Det har påvisats av forskare att det naturvetenskapliga språket används i mycket specifika sammanhang och att det därför är svårare att lära, få kunskap om och använda. Tidigare forskning har visat att böcker kan användas framgångsrikt i undervisningen och att högläsning är en effektiv metod för språkutvecklingen. Den här studien har visat att förmedlande av kunskaper inom och relaterade till kemisk energi i låg grad förekommer i bilderböcker. För förskolläraren innebär detta ett behov av att själva uppmärksamma, beskriva och förmedla kunskaperna för att främja lärandet i det berörda området. Detta kräver ett medvetet tillvägagångssätt i användandet av böckerna som ett pedagogiskt verktyg.

The large-scale abuse and addiction of narcotics such as amphetamine and cocaine have become a global problem. In this project, we innovatively use graphene quantum dots (GQDs) as a fluorescent sensor to detect and quantify amphetamine and cocaine. This technology will have broad forensic application prospects. Compared with metallic quantum dots, graphene quantum dots are green and safe, with excellent bio-compatibility and low toxicity. We used undoped and N-doped GQDs as fluorescent sensing probes for the detection of amphetamine and cocaine, respectively. Using FTIR and FL as characterization methods, the fluorescence luminescence of GQDs under multiple excitation wavelength bands was studied and compared with the fluorescence after adding drugs. The experimental results show that the N-doped GQDs has a higher response to the binding substance. The detection concentration of amphetamine ranges from 5 µM to 5 mM, and the detection concentration of cocaine ranges from 10 µM-10 mM. Within this range, the fluorescence peak intensity ratio and the drug concentration have a two-stage linear negative correlation. / Storskaligt missbruk och missbruk av narkotika som amfetamin och kokain har blivit ett globalt problem. I detta projekt använder vi innovativt grafenkvantprickar (GQDs) som en fluorescerande sensor för att detektera och kvantifiera amfetamin och kokain. Denna teknik kommer att ha breda rättsmedicinska applikationsmöjligheter. Jämfört med traditionella kvantprickar är grafenkvantprickar gröna och säkra, med utmärkt biokompatibilitet och låg toxicitet. Vi använde odopade och N-dopade GQD: er som fluorescerande avkännande sonder för detektion av amfetamin respektive kokain. Med användning av FTIR och FL som karakteriseringsmetoder studerades fluorescens luminiscens hos GQD under flera exciteringsvåglängdsband och jämfördes med fluorescensen efter tillsats av läkemedel. De experimentella resultaten visar att den N-dopade GQD har ett högre svar på den bindande substansen. Detekteringskoncentrationen av amfetamin sträcker sig från 5 µM till 5 mM, och detektionskoncentrationen av kokain varierar från 10 µM-10 mM. Inom detta område har fluorescens toppintensitetsförhållandet och läkemedelskoncentrationen en tvåstegs linjär negativ korrelation.