Evaluation of the MACE Force Field Architecture: from Medicinal Chemistry to Materials Science

The MACE architecture represents the state of the art in the field of machine learning force fields for a variety of in-domain, extrapolation and low-data regime tasks. In this paper, we further evaluate MACE by fitting models for published benchmark datasets. We show that MACE generally outperforms alternatives for a wide range of systems from amorphous carbon, universal materials modelling, and general small molecule organic chemistry to large molecules and liquid water. We demonstrate the capabilities of the model on tasks ranging from constrained geometry optimisation to molecular dynamics simulations and find excellent performance across all tested domains. We show that MACE is very data efficient, and can reproduce experimental molecular vibrational spectra when trained on as few as 50 randomly selected reference configurations. We further demonstrate that the strictly local atom-centered model is sufficient for such tasks even in the case of large molecules and weakly interacting molecular assemblies

Vacuum-ultraviolet photolysis of non-steroidal anti-inflammatory drugs

Non-steroidal anti-inflammatory drugs (NSAIDs) ibuprofen, ketoprofen, diclofenac and naproxen are detected even in natural waters. Their degradation was achieved through the generation of reactive oxygen containing species (ROS, such as *OH, 1102* and •O2’) by using a xenon excimer lamp (Xmax. = 172 ± 14 nm). The effect of the initial drug concentration, dissolved molecular oxygen, methanol as *OH scavenger and the effect of these pharmaceuticals on each other were investigated. According to the results, not only the reactions based on *OH, but the reactions with other ROS and excited water molecules should also be taken under consideration for the interpretation of the transformation of the four investigated NSAIDs

National Ecosystem Services Assessment in Hungary

Mapping and assessing ecosystem services (ES) projects at the national level have been implemented recently in the European Union in order to comply with the targets set out in the EU’s Biodiversity Strategy for 2020 and later in the Strategy for 2030. In Hungary this work has just been accomplished in a large-scale six-year project. The Hungarian assessment was structured along the ES cascade with each level described by a set of indicators. We present the selected and quantified indicators for 12 ES. For the assessment of cascade level 4, human well-being, a set of relevant well-being dimensions were selected. The whole process was supported by several forms of involvement, interviews, consultations and workshops and in thematic working groups performing the ES quantifications, followed by building scenarios and synthesizing maps and results. Here we give an overview of the main steps and results of the assessment, discuss related conceptual issues and recommend solutions that may be of international relevance. We refine some definitions of the cascade levels and suggest theoretical extensions to the cascade model. By finding a common basis for ES assessments and especially for national ones, we can ensure better comparability of results and better adoption in decision making

Toxicology Aspects of the Decomposition of Diuron by Advanced Oxidation Processes

Diuron is a phenylurea-based residual herbicide with toxic and endocrine disrupting effects. The aims of the present work were the comparison of the efficiency of various advanced oxidation processes, such as direct ultraviolet photolysis, ozonation, their combination, and heterogeneous photocatalysis from the point of view of the transformation rate of diuron, rate of mineralisation and dehalogenation, formation of aromatic intermediates, and ecotoxicological effects of the formed multicomponent solutions during the treatments. The initial rates of transformation of diuron are in the order of ozonation < heterogeneous photocatalysis < UV photolysis < combination of UV photolysis and ozonation. Each method provided similar tendencies in the decrease of the concentration of organically bound chlorines (AOX) since, until the diuron was completely degraded, the concentration of AOX decreased almost to zero in each case. However, only heterogeneous photocatalysis was found to be effective in terms of mineralisation. Ecotoxicological results showed that in each case, except for ozonation, the toxicity of the treated solutions changed through a maximum during the transformation of diuron. The maximum value was found to be lower in the case of heterogeneous photocatalysis. Thus, the formation and decomposition of by-products of relatively higher toxicity than diuron can be supposed. Our results confirmed that the amount of the formed (aromatic) intermediates, their quality and specific toxicity strongly depend on the applied processes

The effect of the simultaneous presence of four non-steroidal anti-inflammatory drugs during the vacuum ultraviolet photolysis

Non-steroidal anti-inflammatory drugs (NSAIDs) are somewhat recently recognized pollutants, which are widely used by the society. Their sources in natural waters are the domestic and industrial effluents. Moreover, their possible interference with the water cycle and concurrent effects on the human health system has been implicated. Advanced oxidation processes (AOPs) could help to solve this problem as alternative methods, which are based on the generation of reactive radicals to induce the transformation of organic contaminants beside biological methods, which are often ineffective for this purpose. Vacuum ultraviolet (VUV) photolysis is a suitable method among AOPs to study the effects of different parameters on the radical set and on the degradation of organic contaminants, since the generated radical set is well-known. In this study, we aimed to investigate the simultaneous determination of pharmaceuticals (four non-steroidal anti-inflammatory drugs), namely ibuprofen, ketoprofen, naproxen and diclofenac. In this work we examined the degradation of compounds simultaneously, as wastewaters generally are multi-component solutions, where the components can effect the rate of decomposition of each other due to the competition for the reactive radicals. The pairing of the binary compounds in solution were ibuprofen+naproxen and ketoprofen+diclofenac, in order to be able to separate them by liquid chromatography. The results show that under the applied conditions (photon flux an initial concentration) the rates of the simultaneous degradation were slightly lower than in cases of one-component solutions because of the competition of the pharmaceuticals for the reactive species as we expected, however the influence of the competition was minor

A new ecosystem services approach to enable identification of pro-biodiversity businesses of protected karst areas in Central and South-Eastern Europe

This study was completed in the frame of the project ECO KARST – Ecosystem services of karst protected areas – driving force of local sustainable development, funded by Interreg Danube Transnational Programme.Protected areas are a leading conservation tool for preserving biodiversity. However, the restrictions on human uses often engender resistance of local communities to the idea of living in protected environment. This paper describes the preparation of Biodiversity Investment Opportunities (BIO) maps for seven case areas in Central and South-Eastern Europe, using participatory methods. BIO maps have been further developed with the in-volvement of local stakeholders to define areas that can support economic activities while achieving a no net loss or even benefits for nature. The BIO maps can then be used to foster the development of Pro-Biodiversity Businesses (PBBs). PBBs are enterprises that generate financial returns without compromising the natural envi-ronments they depend on. PBBs were found to be a viable solution, effective in changing the perceptions of both the park managers and the local people towards the protected areas. Moreover, these enterprises can improve the local livelihoods, as well as actively protect nature and biodiversity. Therefore, the approach presented in this paper can be adopted as a model for managing any protected area and conserving cultural landscapes.Publisher PDFPeer reviewe

Ecosystem Services Becoming Political: How Ecological Processes Shape Local Resource-Management Networks

While a landscape usually provides a wide range of benefits, the ecological and spatial entanglement of the processes behind ecosystem services does not allow maximizing benefits from all services at the same time. Different stakeholders relying on different services might therefore prefer different policies and management for the wider area where they operate. Trade-offs, disagreements and mutual interests are rooted in ecological processes but are manifested in the social sphere. Social networks were shown to have a significant impact on the management of ecosystem services. In this paper we show that ecosystem services also influence the structure of management-networks and power-relations among stakeholders, thus ecological factors set the stage for (local-regional) political discourse. We used social network analysis (SNA) to show how ecological processes become agents of social-ecological systems (SES), this method is also useful for finding those players who can adopt a mediator role in the social sphere, having a special position in the web of competing interests. Our research shows how mutual influence between social and ecological elements shapes management strategies in five protected areas in Central and Eastern Europe. The most voluminous and profitable ecosystem services (primarily timber production in our cases) define which stakeholders are the most powerful in management networks—this eminent position allows these players to make decisions unilaterally. Other, smaller players tend to negotiate with a diverse set of counterparts with whom they share and co-manage often multiple services. Power relations that emerge as a consequence of production differences among ecosystem services often do not allow participatory management methods. These situations lead to over-utilization of natural resources with a narrow interpretation of sustainability which decreases resilience for the whole social-ecological system. Our results contribute to the theoretical understanding of political discourses in SES and showcase how SNA can be applied as a tool to facilitate participatory landscape-management. We show how ecological factors co-create the social sphere where decisions are made about sustainable land-use

Fused Deposition Modeling 3D Printing: Test Platforms for Evaluating Post-Fabrication Chemical Modifications and In-Vitro Biological Properties

3D printing is attracting considerable interest for its capacity to produce prototypes and small production runs rapidly. Fused deposit modeling (FDM) was used to produce polyvalent test plates for investigation of the physical, chemical, and in-vitro biological properties of printed materials. The polyvalent test plates (PVTPs) are poly-lactic acid cylinders, 14 mm in diameter and 3 mm in height. The polymer ester backbone was surface modified by a series of ramified and linear oligoamines to increase its hydrophilicity and introduce a positive charge. The chemical modification was verified by FT-IR spectroscopy, showing the introduction of amide and amine functions, and contact angle measurements confirmed increased hydrophilicity. Morphology studies (SEM, optical microscopy) indicated that the modification of PVTP possessed a planar morphology with small pits. Positron annihilation lifetime spectroscopy demonstrated that the polymeric free volume decreased on modification. An MTT-based prolonged cytotoxicity test using Caco-2 cells showed that the PVTPs are non-toxic at the cellular level. The presence of surface oligoamines on the PVTPs reduced biofilm formation by Candida albicans SC5314 significantly. The results demonstrate that 3D printed objects may be modified at their surface by a simple amidation reaction, resulting in a reduced propensity for biofilm colonization and cellular toxicity