Kim Bolton

• University of Borås

Estimates suggest that a substantial volume of food intended for human consumption is lost or wasted globally, underlining the importance of reducing food waste to address environmental concerns. This study examines the generation and associated carbon footprint of 25 different food waste fractions from ten Brazilian street markets. The aim is to i...

Fungal fermentation is a promising strategy to secure affordable, nutritious and sustainable food. Encouraging engagement with fungi-based food is crucial to contribute to social, economic, and environmental sustainability. Reflections can trigger a sense of meaning in engaging in activities and with resources. The aim of this mixed methods study w...

This study investigates people's preferences for nutritional, environmental and food safety characteristics of upcycled foods according to their age group and assesses the association between age and the importance of these characteristics in a Swedish population. A food choice questionnaire was used for data collection, and 681 Swedish residents a...

It is widely acknowledged that environmental impacts from packaging waste depend on how consumers sort this waste fraction. In this research, “design for sustainable behavior” (DfSB) strategies are used to improve a cream packaging design that can support proper sorting of packaging waste as a sustainable behavior. The application of three DfSB str...

Purpose This study investigates factors motivating upcycled food choices and assesses the association between these factors and hesitancy towards upcycled food consumption in a Swedish population. Design/methodology/approach An online food choice questionnaire was used. Participants (n = 682) were categorised into Inclined and Hesitant groups base...

Fungi-based food is expected to contribute to more sustainable food systems. The present study has three focus areas: (i) aspects that affect food choices food in daily life, (ii) aspects that affect choices of fungi-based food in particular, and (iii) drivers that motivate, and barriers that prevent, engagement in cultivating fungi and cooking fun...

Resource dependency of food production is aggravated when food is wasted. In Sweden, it is estimated that 37% of the total bread waste is generated at the household level. This work aimed to assess whether fermentation using edible filamentous fungi at households can provide a solution to valorize leftover bread in the production of fungi-based foo...

Providing food security to the growing global population, and the resource depletion associated with current food systems, let to calls for more sustainable food sources. Food that can be produced in a sustainable way (taking all three aspects of sustainable development into consideration) is currently emerging in Western societies. Through tasting...

This research aims to understand why consumers miss-sort plastic food packaging and to what extent the design affordance of packaging can influence consumer sorting behavior. A photo-based observation study and semi-structured interviews were used to gain a deeper understanding of the miss-sorting behavior and how it could be affected by design aff...

Upcycled foods contain unmarketable ingredients (e.g., damaged food produce, by-products and scraps from food preparation) that otherwise would not be directed for human consumption. Upcycled food is a new food category and thus faces several challenges, such as definition development, inclusion in the food waste management hierarchy and public acc...

The use of food waste as feedstock in the manufacture of high-value products is a promising avenue to contribute to circular economy. Considering that the majority of environmental impacts of products are determined in the early phases of product development, it is crucial to integrate life cycle assessment during these phases. This study integrate...

Background Segregation of household waste at the source is an effective and sustainable strategy for management of municipal waste. However, household segregation levels remain insufficient as waste management approaches are mostly top down and lack local support. The realisation and recognition of effective, improved and adequate waste management...

Background Engaging with waste includes activities that target reducing the amount of waste generated, reusing or recycling products and materials, and sorting waste to enable industrial recycling. Statistics from areas with a high numbers of residents with immigration backgrounds found less sorted waste. Yet, people who immigrate may not be famili...

Bread waste represents a significant part of food waste in Sweden. At the same time, the return system established between bakeries and retailers enables a flow of bread waste that is not contaminated with other food waste products. This provides an opportunity for alternative valorisation and waste management options, in addition to the most commo...

Several theories and case studies have shown that information has little or no direct influence on waste sorting behavior. However, it is often suggested that information plays a vital role by indirectly influencing behavior. This contribution sheds light on how instructive information influences users of a recycling scheme in terms of perception,...

Food packaging waste is a valuable resource for material recovery, if it is properly separated and sorted by consumers. The packaging itself may have the potential to assist consumer sorting by, for example, communicating a correct sorting practice. This is partly due to the fact that the sorting of packaging waste, which is a habitual behavior of...

The aim of this scoping review was to gain an overview of the current state of the literature on the engagement in waste sorting post migration from an occupational perspective, in the light of two aspects sustainability efforts currently face: Increased human migration and environmental degradation. Both the resource recovery and occupational scie...

Household waste sorting at the source is an essential part of the waste management system in many countries. Correct sorting of this waste, including food packaging waste, is cost-effective, it facilitates the recycling process and enhances the quality of the recycled product. Although there is a growing body of research that studies the effect of...

Sustainable Resource Recovery and Zero Waste Approaches covers waste reduction, biological, thermal and recycling methods of waste recovery, and their conversion into a variety of products. In addition, the social, economic and environmental aspects are also explored, making this a useful textbook for environmental courses and a reference book for...

This paper quantifies bread waste throughout the Swedish supply chain and investigates the loss rate of prepackaged bread products at the supplier-retailer interface. The goal is to understand the extent of bread waste in Sweden and to identify risk factors for high quantities of waste at the supplier-retailer interface, in order to provide informa...

The increase in waste generation worldwide demands complex waste management strategies to comply with stricter legislation frameworks and environmental targets. Life cycle assessment (LCA) can be used to systematically compare the environmental impacts of different waste management alternatives and to help identify benefits and trade-offs among the...

Synthesis and combustion of hydrocarbons on a series of metal surfaces (Ag, Au, Al, Cu, Rh, Pt and Pd) were investigated using density functional theory (DFT). The adsorption energies for all species involved in these reactions, as well as the reaction energies and activation barriers on these surfaces, were calculated using the same models and DFT...

First-generation ethanol plants offer successful, commercial-scale bioprocesses that can, at least partially, replace fossil fuels. They can act as platforms to integrate lignocelluloses, wastes and residuals when establishing 2nd generation ethanol. The present review gathers recent insights on the integration of intrinsic and extrinsic substrates...

Catalytic combustion of hydrocarbons is an important technology to produce energy. Compared to conventional flame combustion, the catalyst enables this process to operate at lower temperatures; hence, reducing the energy required for efficient combustion. The reaction and activation energies of direct combustion of hydrocarbons (CH → C + H) on a se...

Integrating the cultivation of edible filamentous fungi in the thin stillage from ethanol production is presently being considered. This integration can increase the ethanol yield while simultaneously producing a new value-added protein-rich biomass that can be used for animal feed. This study uses life cycle assessment to determine the change in g...

Potato liquor, a byproduct of potato starch production, is steam-treated to produce protein isolate. The heat treated potato liquor (HTPL), containing significant amounts of organic compounds, still needs to be further treated before it is discarded. Presently, the most common strategy for HTPL management is concentrating it via evaporation before...

This article presents a mini review of research aimed at understanding material recovery from municipal solid waste. It focuses on two areas, waste sorting behaviour and collection systems, so that research on the link between these areas could be identified and evaluated. The main results presented and the methods used in the articles are categori...

Retail is an important actor regarding waste throughout the entire food supply chain. Although it produces lower amounts of waste compared to other steps in the food value chain, such as households and agriculture, it has a significant influence on the supply chain, including both suppliers in the upstream processes and consumers in the downstream....

Household waste separation at the source is a central part of waste management systems in Sweden. Resource recovery of materials and energy increased substantially after separate collection was implemented in the 1990s. A procedure to transform recycling behavior for the sorting of household waste—called the recycling behavior transition (RBT) proc...

Monte Carlo and molecular dynamics simulations were performed to investigate the effect on the solubility, diffusion, and permeability of water and oxygen when adding graphene or single-walled carbon nanotubes (SWCNTs) to polyethylene (PE). When compared with pure PE, addition of graphene lowered the solubility of water, whereas at lower temperatur...

Density functional theory (DFT) calculations were used to study the water gas shift (WGS) reaction on Ni(111), Ni(100) and Ni(110) surfaces. The adsorption energy for ten species involved in the reaction together with activation barriers and reaction energies for the nine most important elementary steps were determined using the same model and DFT...

Formyl (CHO) is an important adsorbate and a key intermediate in industrial processes such as water gas shift (WGS), Fischer–Tropsch synthesis (FTS) and catalytic hydrocarbon combustion reactions. Density functional theory (DFT) with the PBE functional was used to calculate the adsorption, reaction and activation energies of formyl oxidation and di...

Grand canonical Monte Carlo and molecular dynamics simulations are used to study steam explosion of crystalline cellulose using 100, 160, 210 and 250 °C saturated steam. The simulations are based on the COMPASS force field, which provides a valid description of the cellulose crystal structure and water-cellobiose interactions. Disruption of the cry...

The present study measures the participation of households in a source separation scheme and, in particular, if the household's application of the scheme improved after two interventions: (a) shorter distance to the drop-off point and (b) easy access to correct sorting information. The effect of these interventions was quantified and, as far as pos...

Combustion and synthesis of hydrocarbons may occur directly (CH → C + H and CO → C + O) or via a formyl (CHO) intermediate. Density functional theory (DFT) calculations were performed to calculate the activation and reaction energies of these reactions on Ni(111), Ni(110), and Ni(100) surfaces. The results show that the energies are sensitive to th...

B3LYP/6-311++G** with dispersion correction (DFT-D) was used to study local and global minimum energy structures of water (H2O) or carbon dioxide (CO2) bonding with a pair of cellobiose molecules. The calculations showed that neither the H2O nor the CO2 prefer to be between the cellobiose molecules, and that the minimum energy structures occur when...

Studies of the thermodynamic stability of clathrate hydrates of natural gas (mostly methane) is important in fields such as offshore gas exploitation and energy storage. Two approaches were used to study the effect of unlike dispersion interactions on methane clathrate hydrates: grand canonical Monte Carlo simulations (which yield adsorption data d...

Monte Carlo and molecular dynamics methods using the COMPASS force field were used to study steam and SC-CO2 explosion. Loading and explosion are the major processes during steam and SC-CO2 explosion methods. Validating the COMPASS force field for these studies was performed by comparing energies and structures obtained from geometry optimization o...

Molecular dynamics (MD) and molecular mechanics (MM) methods have been used to investigate additive-polymer interfacial properties in single walled carbon nanotube (SWNT)—polyethylene and SWNT—polyacrylonitrile composites. Properties such as the interfacial shear stress and bonding energy are similar for the two composites. In contrast, functionali...

Water adsorption and dissociation on catalytic metal surfaces play a key role in a variety of industrial processes, and a detailed understanding of this process and how it is effected by the surface structure will assist in developing improved catalysts. Hence, a comparative study of the adsorption and dissociation of water on Ni(111), Ni(110) and...

Structures consisting of single Poly(vinylidene fluoride) (PVDF) chains, single wall carbon nanotubes (SWCNTs), a PVDF chain interacting with a SWCNT and of five PVDF chains arranged to resemble the α and β crystal structures of PVDF were evaluated using geometry optimizations and single point energy calculations. Density functional theory with dis...

Different conformations of systems consisting of poly(vinylidene fluoride) (PVDF), poly(trifluoroethylene) (PTrFE) and poly(vinylidene fluoride-co-trifluoroethylene) (P(VDF-TrFE)) were investigated using density functional theory with dispersion correction. It was found that the trans-gauche-trans-gauche' (TGTG') conformation of a single PVDF chain...

The determination of conditions at which clathrate hydrates are thermodynamically stable is important in applications such as offshore gas exploitation and energy storage. Adsorbed gas molecules occupy different cavity types within the hydrate lattice and this plays a significant role in the thermodynamic stability of clathrate hydrates. The occupa...

The lattice distortion theory of Zele and co-workers is an attractive method for amending calculated phase equilibria of clathrate hydrates, since only two molecular computations are required. The perturbation energy between the empty and loaded clathrate hydrate lattice is the quantity of interest. The effect of binary correction factors applied t...

The effect of carbon monoxide (CO) co-adsorption on the dissociation of water on the Ni(111) surface has been studied using density functional theory. The structures of the adsorbed water molecule and of the transition state are changed by the presence of the CO molecule. The water O–H bond that is closest to the CO is lengthened compared to the st...

In this work we present computational studies that shed light on the molecular mechanism of the initial stages of cellulose dissolution in saturated steam, which is an important pretreatment step in the conversion of lignocellulose to biofuel. The COMPASS, Dreiding and Universal molecular mechanics force fields and the B3LYP density functional with...

Semiempirical tight binding (TB) and density functional theory (DFT) methods have been used to study the mechanism of single walled carbon nanotube (SWNT) growth. The results are compared with similar calculations on graphene. Both TB and DFT geometry optimized structures of relevance to SWNT growth show that the minimum energy growth mechanism is...

First principles and molecular mechanics methods have been used to study poly(vinylidene fluoride)-single wall carbon nanotube systems. First principles calculations (Moller-Plesset second order perturbation theory and density functional theory with B3LYP exchange correlation functional with and without dispersion correction) using short poly(vinyl...

Monte Carlo and molecular dynamics simulations were performed to calculate solubility, S, and diffusion, D, coefficients of oxygen and water in polyethylene, and to obtain a molecular-level understanding of the diffusion mechanism. The permeation coefficient, P, was calculated from the product of S and D. The AMBER force field, which yields the cor...

Minimum energy structures of short (3,3) single wall carbon nanotube (SWCNT)–polyethylene (PE) structures, as well as the binding energy between the SWCNT and PE, were obtained from three commonly used molecular mechanics force fields and first principles methods. The molecular force fields were the Dreiding, Universal and Condensed-phase Optimized...

Molecular dynamics simulations and geometry optimizations based on the Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field were performed to understand the effect of Single Wall Carbon Nanotubes (SWCNTs) on the mechanical properties of Poly(vinylidene fluoride) (PVDF). In particular, the Young’s mod...

A recent study [S. Moodley, E. Johansson, K. Bolton & D. Ramjugernath, Mol. Sim. DOI:10.1080/08927022.2012.659180 (2012)] investigated the effects of varying the Lennard-Jones (LJ) energy cross-parameter in each phase on the vapor-liquid equilibrium of a simple binary monatomic system (methane/xenon). The study proved that excellent agreement betwe...

This paper reports the effects of varying the cross-energy parameter , via a multiplying factor in each phase, on the fluid phase equilibrium compositions of a binary monatomic Lennard-Jones-based mixture (methane/xenon) using constant pressure Gibbs ensemble Monte Carlo simulations. Homogeneous () increases in within the two-phase region resulted...

The mechanism of inducing a phase change from α-poly(vinylidene fluoride) (α-PVDF) to β-PVDF is addressed using molecular dynamics simulations based on a molecular mechanics force field. The effect of applying a strain to the α-PVDF crystal along the axis of the molecules is investigated, as well as poling the crystal before or after stretching. Ra...

Molecular dynamics (MD) simulations have been used to study the melting of α- and β-poly (vinylidene fluoride) (α- and β-PVDF). It is seen that melting at the ends of the polymer chains precedes melting of the bulk crystal structure. Melting of α-PVDF initially occurs via transitions between the two gauche dihedral angles (G ↔ G′) followed by trans...

Density functional theory based on the PW91 and PBE exchange-correlation functionals was used to study processes that are expected to play a key role in single-walled carbon nanotube (SWNT) growth and continued growth. It is shown that Ni clusters adapt their shape to the shape of the SWNT end to which they are attached. The results also show that...

Density functional theory (DFT) and semiempirical tight-binding (TB) methods have been used to study the mechanism of graphene growth in the presence and absence of a catalytic surface. Both DFT and TB geometry optimized structures relevant to graphene growth show that the minimum energy growth mechanism is via the sequential addition of carbon hex...

The calculations presented here, which include dynamics simulations using molecular mechanics force fields and first principles studies, indicate that the COMPASS force field is preferred over the Dreiding and Universal force fields for studying dissolution of large cellulose structures. The validity of these force fields was assessed by comparing...

Analysis of the torsion angle distribution of poly(vinylidene fluoride) (PVDF) structures at temperatures above its melting point is addressed by combining first principles methods, atomistic simulations and laboratory experiments. Amorphous, α- and β-conformations of PVDF structures have been considered. The results from the atomistic simulations...

In the present contribution we address the modeling of graphene membranes using a hierarchical modeling strategy to bridge the scales required to describe and understand the material. Quantum Mechanical (QM) and optimized Molecular Mechanical (MM) models are used to describe details on the nanoscale, while a multiscale continuum mechanical method i...

We present a model of Ostwald ripening of nanosized clusters and apply it to study the time evolution of metal particles attached to carbon nanotubes. The Ostwald ripening of metal clusters attached to carbon nanotubes differs from that of free metal clusters. While free clusters experience a rapid broadening in the size dispersion, this may be del...

The effect of Ostwald ripening of metal particles attached to carbon nanotubes has been studied using density functional theory. It has been confirmed that Ostwald ripening may be responsible for the termination of growth of carbon nanotube forests. It was seen that the Ostwald ripening of metal particles attached to carbon nanotubes is governed by...

In this manuscript we present the thermodynamics of iron-carbon nano particles at low temperature. By combining classical molecular dynamics simulations, ab initio calculations, finite temperature thermodynamics modeling, and the “size/pressure approximation”, we address carbon-induced fluidization, size-induced eutectic point shift, and reduced so...

The aim of this study was to determine the capability and accuracy of Monte Carlo simulations to predict ternary vapor-liquid-liquid equilibrium (VLLE) for some industrial systems. Hence. Gibbs ensemble Monte Carlo simulations in the isobaric-isothermal (NpT) and isochoric-isothermal (NVT) ensembles were performed to determine vapor-liquid-liquid e...

Gibbs ensemble Monte Carlo (GEMC) simulations in the isochoric-isothermal (NVT) ensemble were used to simulate vapour-liquid-liquid equilibrium (VLLE) for binary n-hexane-water and ethane-ethanol mixtures. The GEMC simulation of binary VLLE data proved to be extremely difficult and that is probably the reason why the open literature is so sparse wi...

Density functional theory calculations were used to investigate the stability of single walled carbon nanotubes (CNTs) attached to nanoparticles. The total energies and the adhesion energies between the CNTs and the nanoparticles were calculated for systems where the nanoparticles were either pure Ni or Ni carbide. It was found that the adhesion be...

Density-functional theory (DFT) calculations for idealized nucleation processes of (5, 5) and (10, 0) single-walled carbon nanotubes (SWCNTs) on a 55 atom nickel cluster (Ni55) showed that it requires a larger chemical potential to grow a carbon island (which is the simplest structure that can lead to formation of the SWCNTs) on the cluster than to...

Density functional theory (DFT) and tight binding (TB) models have been used to study systems containing single-walled carbon nanotubes (SWNTs) and metal clusters that are of relevance to SWNT growth and regrowth. In particular, TB-based Monte Carlo (TBMC) simulations at 1000 or 1500 K show that Ni atoms that are initially on the surface of the SWN...

The Gibbs Ensemble Monte Carlo (GEMC) technique has been used to study the clustering of water in vapour, alkanes and polyethylene, where the water clusters are in equilibrium with liquid phase water. The effect of an external electric field and ionic impurities on the clustering of water in the hydrocarbons (alkanes and polyethylene) has also been...

First principles and tight binding Monte Carlo simulations show that junctions between single-walled carbon nanotubes (SWNTs) and nickel clusters are on the cluster surface, and not at subsurface sites, irrespective of the nanotube chirality, temperature, and whether the docking is gentle or forced. Gentle docking helps to preserve the pristine str...

We use density functional theory to investigate possible changes of the diameter and chirality of single-walled carbon nanotubes (SWNTs) during catalyzed growth on a nickel cluster. The interplay of nanotube curvature, defects, and carbon-metal interaction dictates if a change is energetically favorable. We found that, given a sufficiently large Ni...

We review our computational studies of the melting temperatures and mechanisms of iron and iron-carbide clusters. Both isolated and supported clusters have been considered, and substrates with different shapes or pores have been simulated. It has been seen, for example, that the surface curvature—or local surface curvature—of the particle plays a d...

Density functional theory (DFT) calculations show that dimers and longer carbon strings are more stable than individual atoms on Fe(111) surfaces. It is therefore necessary to consider the formation of these species on the metal surfaces and their effect on the mechanism of single-walled nanotube (SWNT) growth. The good agreement between the trends...

Polyethylene high voltage cable insulation does frequently fail in the absence of voltage stabilizers (normally antioxidants). A main mechanism in cable degradation is water treeing, a phenomenom in which water forms tree-like structures inside the insulation. In a series of simulations the molecular mechanisms behind water treeing have been studie...

Monte Carlo methods have been combined with end-bridging methods to study the solubility and structure of water in polyethylene, where the polyethylene contains a pair of oppositely charged ionic impurities. The water in the polymer is in equilibrium with pure liquid water. Both the polymer and pure water phases are exposed to an external electric...

We explore the role of Mo in Fe:Mo nanocatalyst thermodynamics for low-temperature chemical-vapor deposition growth of single-walled carbon nanotubes (SWCNTs). By using the size-pressure approximation and ab initio modeling, we prove that for both Fe-rich (∼80% Fe or more) and Mo-rich (∼50% Mo or more) Fe:Mo clusters, the presence of carbon in the...

The publicly available free computer program, SimChemistry, was used as an active learning tool in the chemical engineering curriculum at the University College of Boras, Sweden. The activity involved students writing their own simulation programs on topics in the area of molecular structure and interactions. Evaluation of the learning experience w...

Fe nanoclusters are becoming the standard catalysts for growing single-walled carbon nanotubes via chemical vapor decomposition. Contrary to the Gibbs-Thompson model, we find that the reduction of the catalyst size requires an increase of the minimum temperature necessary for the growth. We address this phenomenon in terms of solubility of C in Fe...

A simple model for joining two single-walled carbon nanotubes (SWNTs) with different, arbitrary chiralities is used to systematically label junction structures which contain pentagon-heptagon pairs. The model is also used, together with density functional theory, to study the energetics of diameter and chirality changes of thin SWNTs during catalyz...

We explore the role of Mo in Fe:Mo nanocatalyst thermodynamics for low-temperature chemical vapor deposition growth of single walled carbon nanotubes (SWCNTs). By using the size-pressure approximation and ab initio modeling, we prove that for both Fe-rich (~80% Fe or more) and Mo-rich (~50% Mo or more) Fe:Mo clusters, the presence of carbon in the...

The thermal behavior of iron nanoclusters on a porous substrate has been studied using classical molecular dynamics simulations. The substrate has been modeled with a simple Morse potential and pores with different shapes have been modeled in order to mimic the porous substrates used for carbon nanotube growth. It has been confirmed that the presen...