Solvent Influence on Cellulose 1,4‐β‐Glycosidic Bond Cleavage: A Molecular Dynamics and Metadynamics Study

We explore the influence of two solvents, namely water and the ionic liquid 1‐ethyl‐3‐methylimidazolium acetate (EmimAc), on the conformations of two cellulose models (cellobiose and a chain of 40 glucose units) and the solvent impact on glycosidic bond cleavage by acid hydrolysis by using molecular dynamics and metadynamics simulations. We investigate the rotation around the glycosidic bond and ring puckering, as well as the anomeric effect and hydrogen bonds, in order to gauge the effect on the hydrolysis mechanism. We find that EmimAc eases hydrolysis through stronger solvent–cellulose interactions, which break structural and electronic barriers to hydrolysis. Our results indicate that hydrolysis in cellulose chains should start from the ends and not in the centre of the chain, which is less accessible to solvent.     

Design of an experimental procedure for energy evaluation from biomass

The rational and sustainable exploitation of nature resources is one of the priority objectives of our society. In this article a method is proposed to evaluate and exploit the energetic resources contained in different forest formations. This method is based on the use of a combustion bomb calorimeter to determine the calorific values of the different samples studied. These results were complemented with chemical analysis of the samples and with environmental and geomorphological studies of the zones were samples were taken. The results obtained during the last 3 years for the residual biomass originated from the forest formations existing in Galicia ensure the reliability and usefulness of the method that can be extended to any forest formation all over the world.     

A MICROFOUNDATION OF PREDATOR‐PREY DYNAMICS

ABSTRACT. Predator‐prey relationships account for an important part of all interactions betweenspecies. In this paper we provide a microfoundation for such predator‐prey relations in afood chain. Basic entities of our analysis are representative organisms of species modeled similar to economic households. With prices as indicators of scarcity, organisms are assumed to behave as if they maximize their net biomass subject to constraints which express the organisms' risk of being preyed upon during predation. Like consumers, organisms face a ‘budget constraint’ requiring their expenditure on prey biomass not to exceed their revenue from supplying own biomass. Short‐run ecosystem equilibria are defined and derived. The net biomass acquired by the representative organism in the short term determines the positive or negative population growth. Moving short‐run equilibria constitute the dynamics of the predator‐prey relations that are characterized in numerical analysis. The population dynamics derived here turn out to differ significantly from those assumed in the standard Lotka‐Volterra model.     

Inferring mixed-culture growth from total biomass data in a wavelet approach

It is shown that the presence of mixed-culture growth in batch fermentation processes can be very accurately inferred from total biomass data by means of the wavelet analysis for singularity detection. This is accomplished by considering simple phenomenological models for the mixed growth and the more complicated case of mixed growth on a mixture of substrates. The main quantity provided by the wavelet analysis is the Hölder exponent of the singularity that we determine for our illustrative examples. The numerical results point to the possibility that Hölder exponents can be used to characterize the nature of the mixed-culture growth in batch fermentation processes with potential industrial applications. Moreover, the analysis of the same data affected by the common additive Gaussian noise still lead to the wavelet detection of the singularities although the Hölder exponent is no longer a useful parameter.     

单个球形生物质颗粒热解过程的数值模拟

本文对单个球形生物质颗粒的热解过程进行数值模拟．利用双倒易边界元法和四阶龙格-库塔方法分别对非线性的导热方程和化学反应动力学方程组进行求解．讨论了生物质颗粒的大小与环境温度对热解时间和热解产物中相关组分质量分数的影响．     

Mechanism of the thermal decomposition of nitrates from graphite furnace mass spectrometry studies

A basically new mechanism of the thermal decomposition of solids is proposed to explain the mass spectral observations of gaseous molecules of CoO, CuO, Cu₂O, NiO, PbO and Mg(OH)₂ during the low-temperature decomposition of the anhydrous and hydrated nitrates of these metals. The mechanism consists of two stages: congruent gasification of all reaction products irrespective of their saturated vapor pressure and subsequent condensation of the low-volatility species (oxides and hydroxides). The partial pressures of these species at the appearance temperatures calculated from this theory for the first stage of the process (1–50 mPa) are in agreement with the detection limits of the quadrupole mass spectrometers used in these experiments. The proposed mechanism is supported by other available data obtained by thermal analysis.     

添加有机肥和葡萄糖对铜毒害旱地红壤微生物生物量的影响

在预培红壤中加入定量的有机肥和葡萄糖及不同浓度的Cu,25℃培养14d，测定了土壤微生物生物量C（Cmic),N(Nmic)。结果表明，存在有机肥和葡萄糖时，土壤中Cmic和Nmic随着Cu浓度的增加而降低；Cmic/Nmic随着Cu浓度的增加而增大。施加有机肥和葡萄糖的土壤中，在所有Cu处理浓度下，土壤中Cmic和Nmic均比未加有机物质处理高，特别是有机肥处理中土壤Cmic和Nmic均比其它处理高得多，说明有机肥可明显减轻Cu对土壤微生物生物量的毒性，同时也说明有机肥可提供微生物N源。不含Cu时，加入有机肥和葡萄糖导致土壤中Cmic和Nmic增加，其中有机肥明显。     

不同常压流化床煤气化方案的模型预测 Ⅰ. 模型建立及验证

为评价不同气化方案对常压流化床气化的影响，从化学动力学角度并结合化学平衡建立了流化床气化模型，该模型考虑了煤热解和气化所经历的各反应过程。模型预测结果与文献报道的试验数据吻合较好，气化组分的平方误差和在10%左右，表明该模型可以用来预测各种气化方案对常压流化床气化的气化过程、生成煤气组分和气化效率等方面的影响。     

丹麦生物质发电的现状和研究发展趋势

丹麦是世界上利用秸秆生物质燃烧发电技术开发、运行最好的国家，其经验值得中国借鉴。根据作者在丹麦对生物质燃烧发电的研究经历，系统地介绍了丹麦在秸秆生物质发电的经验、遇到的问题及相应的研究和今后的发展方向。