Environmental cost and impacts of chemicals used in agriculture: An integration of emergy and Life Cycle Assessment

Modern intensive agriculture worldwide is generating increasing environmental pressure, which prevents its sustainable development. A number of agricultural sustainability assessment approaches and methodological frameworks have been developed by research worldwide to assess the environmental costs and impacts of resources used in agricultural production. A joint use of Life Cycle Assessment (LCA, to assess a process' performance and environmental impacts) and Emergy Accounting (EMA, to estimate environmental support to resource generation and provision) is proposed in this study. The goal is not only to ascertain the environmental ‘cost’ of production of selected chemical resources used in agricultural processes, but also to develop a reliable calculation procedure capable to integrate the two approaches (LCA and EMA), while considering their different allocation algebra and space-time scales of application. Specifically, the UEVs of glyphosate and urea, which are respectively the most used herbicide and nitrogen fertilizer used in worldwide agriculture, are calculated, yielding values of 2.47E+13 sej/kg and 7.07E+12 sej/kg, respectively. In order to do so, UEVs of intermediate process chemicals such as ammonia, acetic anhydride, chlorine gas, formaldehyde, phosphorous chloride, and sodium hydroxide have also been calculated or updated, thus providing at the same time a procedure and a set of values potentially useful for future studies. The LCA impacts of agro-chemicals in China are compared to worldwide averages from the Ecoinvent database, and the UEVs for several chemicals are also compared to previous estimates from published emergy literature

Hydrogen Bond Dynamics Near A Micellar Surface: Origin of the Universal Slow Relaxation at Complex Aqueous Interfaces

The dynamics of hydrogen bonds among water molecules themselves and with the polar head groups (PHG) at a micellar surface have been investigated by long molecular dynamics simulations. The lifetime of the hydrogen bond between a PHG and a water molecule is found to be much longer than that between any two water molecules, and is likely to be a general feature of hydrophilic surfaces of organized assemblies. Analyses of individual water trajectories suggest that water molecules can remain bound to the micellar surface for more than a hundred picosecond. The activation energy for such a transition from the bound to a free state for the water molecules is estimated to be about 3.5kcal/mole.Comment: 12 pages. Phys. Rev. Lett. (Accepted) (2002

Ab initio molecular dynamics study of liquid methanol

We present a density-functional theory based molecular-dynamics study of the structural, dynamical, and electronic properties of liquid methanol under ambient conditions. The calculated radial distribution functions involving the oxygen and hydroxyl hydrogen show a pronounced hydrogen bonding and compare well with recent neutron diffraction data, except for an underestimate of the oxygen-oxygen correlation. We observe that, in line with infrared spectroscopic data, the hydroxyl stretching mode is significantly red-shifted in the liquid. A substantial enhancement of the dipole moment is accompanied by significant fluctuations due to thermal motion. Our results provide valuable data for improvement of empirical potentials.Comment: 14 pages, 4 figures, accepted for publication in Chemical Physics Letter

On the Dynamics of the Deployment of Renewable Energy Production Capacities

This chapter falls within the context of modeling the deployment of renewable en-ergy production capacities in the scope of the energy transition. This problem is addressed from an energy point of view, i.e. the deployment of technologies is seen as an energy investment under the constraint that an initial budget of non-renewable energy is provided. Using the Energy Return on Energy Investment (ERoEI) characteristics of technologies, we propose MODERN, a discrete-time formalization of the deployment of renewable energy production capacities. Be-sides showing the influence of the ERoEI parameter, the model also underlines the potential benefits of designing control strategies for optimizing the deployment of production capacities, and the necessity to increase energy efficiency.Peer reviewe

Role of the Subunits Interactions in the Conformational Transitions in Adult Human Hemoglobin: an Explicit Solvent Molecular Dynamics Study

Hemoglobin exhibits allosteric structural changes upon ligand binding due to the dynamic interactions between the ligand binding sites, the amino acids residues and some other solutes present under physiological conditions. In the present study, the dynamical and quaternary structural changes occurring in two unligated (deoxy-) T structures, and two fully ligated (oxy-) R, R2 structures of adult human hemoglobin were investigated with molecular dynamics. It is shown that, in the sub-microsecond time scale, there is no marked difference in the global dynamics of the amino acids residues in both the oxy- and the deoxy- forms of the individual structures. In addition, the R, R2 are relatively stable and do not present quaternary conformational changes within the time scale of our simulations while the T structure is dynamically more flexible and exhibited the T\rightarrow R quaternary conformational transition, which is propagated by the relative rotation of the residues at the {\alpha}1{\beta}2 and {\alpha}2{\beta}1 interface.Comment: Reprinted (adapted) with permission from J. Phys. Chem. B DOI:10.1021/jp3022908. Copyright (2012) American Chemical Societ

Enhancing life cycle impact assessment from climate science: Review of recent findings and recommendations for application to LCA

Since the Global Warming Potential (GWP) was first presented in the Intergovernmental Panel on Climate Change (IPCC) First Assessment Report, the metric has been scrutinized and alternative metrics have been suggested. The IPCC Fifth Assessment Report gives a scientific assessment of the main recent findings from climate metrics research and provides the most up-to-date values for a subset of metrics and time horizons. The objectives of this paper are to perform a systematic review of available midpoint metrics (i.e. using an indicator situated in the middle of the cause-effect chain from emissions to climate change) for well-mixed greenhouse gases and near-term climate forcers based on the current literature, to provide recommendations for the development and use of characterization factors for climate change in life cycle assessment (LCA), and to identify research needs. This work is part of the ‘Global Guidance on Environmental Life Cycle Impact Assessment’ project held by the UNEP/SETAC Life Cycle Initiative and is intended to support a consensus finding workshop. In an LCA context, it can make sense to use several complementary metrics that serve different purposes, and from there get an understanding about the robustness of the LCA study to different perspectives and metrics. We propose a step-by-step approach to test the sensitivity of LCA results to different modelling choices and provide recommendations for specific issues such as the consideration of climate-carbon feedbacks and the inclusion of pollutants with cooling effects (negative metric values)

Bridging the gap between impact assessment methods and climate science

Life-cycle assessment and carbon footprint studies are widely used by decision makers to identify climate change mitigation options and priorities at corporate and public levels. These applications, including the vast majority of emission accounting schemes and policy frameworks, traditionally quantify climate impacts of human activities by aggregating greenhouse gas emissions into the so-called CO2-equivalents using the 100-year Global Warming Potential (GWP100) as the default emission metric. The practice was established in the early nineties and has not been coupled with progresses in climate science, other than simply updating numerical values for GWP100. We review the key insights from the literature surrounding climate science that are at odds with existing climate impact methods and we identify possible improvement options. Issues with the existing approach lie in the use of a single metric that cannot represent the climate system complexity for all possible research and policy contexts, and in the default exclusion of near-term climate forcers such as aerosols or ozone precursors and changes in the Earth’s energy balance associated with land cover changes. Failure to acknowledge the complexity of climate change drivers and the spatial and temporal heterogeneities of their climate system responses can lead to the deployment of suboptimal, and potentially even counterproductive, mitigation strategies. We argue for an active consideration of these aspects to bridge the gap between climate impact methods used in environmental impact analysis and climate science

Cobalt-based molecular electrocatalysis of nitrile reduction: evolving sustainability beyond hydrogen

Two new cobalt bis-iminopyridines, [Co(DDP)(H2O)2](NO3)2 (1, DDP = cis-[1,3-bis(2-pyridinylenamine)] cyclohexane) and [Co(cis-DDOP)(NO3)](NO3) (2, cis-DDOP = cis-3,5-bis[(2- Pyridinyleneamin]-trans-hydroxycyclohexane) electrocatalyse the 4-proton, 4-electron reduction of acetonitrile to ethylamine. For 1, this reduction occurs in preference to reduction of protons to H2. A coordinating hydroxyl proton relay in 2 reduces the yield of ethylamine and biases the catalytic system back towards H2