Energetic Factors Research Articles

Estimation of Reference Crop Evapotranspiration with Three Different Machine Learning Models and Limited Meteorological Variables

Precise reference crop evapotranspiration (ET0) estimation plays a key role in agricultural fields as it aids in the proper operation and management of irrigation scheduling. However, reliable ET0 estimation poses a challenge when there is insufficient or incomplete long-term meteorological data at the East Coast Economic Region (ECER), Malaysia, where the economy is highly dependent on agricultural crop production. This study evaluated the performances of different standalone machine learning (ML) models, namely, the light gradient boosting machine (LGBM), decision forest regression (DFR), and artificial neural network (ANN) models using four different combinations of meteorological variables. The incorporation of solar radiation enhanced the accuracy of the standalone ML models, demonstrating the role of energetic factors in the evapotranspiration mechanism. Additionally, both the ANN and LGBM models showed overall satisfactory performances, and were thus recommended them as alternate models for ET0 estimation. This was owing to their good capability in capturing the non-linearity and interaction process among the meteorological variables. The outcomes of this study will be advantageous to farmers and policymakers in determining the actual crop water demands to maximize crop productivity in data-scarce tropical regions.

Charge density effect in counter ion condensation on RNA.

Screening the negatively charged nucleic acid backbone by counter ions is essential for its folding and function. Experimental and computational studies demonstrate the influence of charge density on stability and cation distributions for RNA/DNA duplexes [1-3]. However, a detailed understanding of its thermodynamics aspects remains elusive. We address this question by studying the effect of charge density on the energy landscape of the counterion condensation process in the context of G-Quadruplex RNA. Metadynamics simulations that allow navigating the free energy surface (FES) of the fraction of screened charge variable provided a thermodynamics picture of the condensation process. We study the monovalent ion salt series with decreasing charge density, Li+, Na+, K+, Cs+, and Rb+. We found that the counterion condensation process has a single minimum irrespective of the charge density. Surprisingly, the minima are located at around 70-75% charge screening for all monovalent ions under study, consistent with mean field theories. However, unlike mean-field theories, the screening is influenced by charge density. The degree of screening varied in the order of Li+>Na+≈Cs+≈Rb+>K+. The most notable observation is that K+ shows a non-monotonic trend with its charge density. We investigate the structural and energetic factors that give rise to the differences in charge screening. Our analysis demonstrates that hydration and preferential binding dictate the charge density-induced screening effect. Together, our study offers detailed insight into the charge compensating cations and highlights the unique properties of K+, leading to its lower screening.

Understanding the energetics of translation in bacterial and eukaryotic ribosomes.

Protein synthesis by the ribosome involves a wide range of large-scale conformational rearrangements. While structural methods have provided exquisite snapshots of this machine during function, and single-molecule methods have tracked transitions between stable conformations, the kinetics is ultimately controlled by free-energy barriers. To begin to probe these barriers and identify the interactions that are characteristic of the associated transition states, we are developing and applying a range of atomic-resolution models that employ simplified energetic representations (i.e. structure-based SMOG models). While early applications of these models illustrated the relationship between tRNA structure and kinetics, newer variants have allowed for larger-scale motions and ionic effects to be studied. As an example, recent efforts have shown how entropy contributes to the dynamics of subunit rotation in the yeast ribosome, where the “small” (∼1 MDa) subunit undergoes reversible ∼10-degree rotations. Similar strategies have elucidated the influence of key ribosomal proteins during hybrid-state formation in the human mitoribosome. In addition, recently developed explicit-ion models have shown that small changes in ionic concentrations can control rate-limiting free-energy barriers during tRNA rearrangements (e.g. accommodation) on the ribosome. Together, these efforts are uncovering the intricate balance of energetic factors that control translation across the kingdoms of life.

Emergent Transitions: Discord between Electronic and Chemical Pressure Effects in the REAl3 (RE = Sc, Y, Lanthanides) Series.

Atomic packing and electronic structure are key factors underlying the crystal structures adopted by solid-state compounds. In cases where these factors conflict, structural complexity often arises. Such is born in the series of REAl3 (RE = Sc, Y, lanthanides), which adopt structures with varied stacking patterns of face-centered cubic close packed (FCC, AuCu3 type) and hexagonal close packed (HCP, Ni3Sn type) layers. The percentage of the hexagonal stacking in the structures is correlated with the size of the rare earth atom, but the mechanism by which changes in atomic size drive these large-scale shifts is unclear. In this Article, we reveal this mechanism through DFT-Chemical Pressure (CP) and reversed approximation Molecular Orbital (raMO) analyses. CP analysis illustrates that the Ni3Sn structure type is preferable from the viewpoint of atomic packing as it offers relief to packing issues in the AuCu3 type by consolidating Al octahedra into columns, which shortens Al-Al contacts while simultaneously expanding the RE atom's coordination environment. On the other hand, the AuCu3 type offers more electronic stability with an 18-n closed-shell configuration that is not available in the Ni3Sn type (due to electron transfer from the RE dz2 atomic orbitals into Al-based states). Based on these results, we then turn to a schematic analysis of how the energetic contributions from atomic packing and the electronic structure vary as a function of the ratio of FCC and HCP stacking configurations within the structure and the RE atomic radius. The minima on the atomic packing and electronic surfaces are non-overlapping, creating frustration. However, when their contributions are added, new minima can emerge from their combination for specific RE radii representing intergrowth structures in the REAl3 series. Based on this picture, we propose the concept of emergent transitions, within the framework of the Frustrated and Allowed Structural Transitions principle, for tracing the connection between competing energetic factors and complexity in intermetallic structures.

Data-driven prediction of the glass-forming ability of modeled alloys by supervised machine learning

The ability of a matter to fall into a glassy state upon cooling differs greatly among metallic alloys. It is conventionally measured by the critical cooling rate Rc, below which crystallization inevitably happens. There are a lot of factors involved in determining Rc for an alloy, including both elemental features and alloy properties. However, the underlying physical mechanism is still far from being well understood. Therefore, the design of new metallic glasses is mainly by time- and labor-consuming trial-and-error experiments. This considerably slows down the development process of metallic glasses. Nowadays, large-scale computer simulations have been playing a significant role in understanding glass formation. Although the atomic-scale features can be well captured, the simulations themselves are constrained to a limited timescale. To overcome these issues, we propose to explore the glass-forming ability of the modeled alloys from computer simulations by supervised machine learning. We aim to gain insights into the key features determining Rc and found that the non-linear couplings of the geometrical and energetic factors are of great importance. An optimized machine learning model is then established to predict new glass formers with a timescale beyond the current simulation capability. This study will shed new light on both unveiling the glass formation mechanism and guiding new alloy design in practice.

Structural, energetic and dynamic investigation of poly(ethylene oxide) in imidazolium-based ionic liquids with different cationic structures.

In this work, two imidazolium-based ionic liquids (ILs) with different cations including dications (DIL) and monocations (MIL) were blended with poly(ethylene oxide) (PEO). The influence of ILs' structure on the structural and dynamic properties of a PEO/IL system was investigated by molecular dynamics (MD) simulation and density functional theory (DFT) methods. The simulation results show that DIL exhibits weaker interaction with PEO than MIL due to a stronger IL aggregation effect. The intermolecular interaction also makes the PEO chain tend to organize around the imidazolium ring of ILs, which causes the conformational entropy loss. Compared with PEO/MIL, this phenomenon is more significant in PEO/DIL because of the double positive centers of the dication and a longer hydrogen bond lifetime. MD simulation also demonstrates that DIL could act as a "crosslinker" to promote the formation of a physical crosslinking network which has strong dependence on the concentration of IL. The competition between physical crosslinking and plasticizing effects induces non-monotonic variations of relaxation time in PEO/DIL, which is consistent with its unusual change of the glass transition temperature (Tg). Despite stronger hydrogen bonding interactions between PEO and MIL demonstrated by atom-in-molecules (AIM) and reduced density gradient (RDG) analysis, the segmental mobility is slower in PEO/DIL according to the MSD curve. These differences in multiple structural or energetic factors finally lead to different conductive mechanisms and hence obtain different ionic conductivities.

Light Harvesting Antenna Properties of Framework Solids

ConspectusEnergy transport within organic solids typically takes place via the movement of localized excitation or excitons, i.e., tightly bound electron–hole pairs. Exciton diffusion dynamics are crucial to applications like solar fuels production through photocatalysis and organic optoelectronics. Covalent organic frameworks (COFs) and metal–organic frameworks (MOFs) are classes of framework solids that integrate ordered assemblies of chromophores. These materials possess properties desirable for the aforementioned applications. Their absorption cross sections across the ultraviolet–visible spectrum can be tuned via linker design. They are often crystalline and provide control over the framework topology in terms of spatial separation and relative orientation of chromophores. These properties allow for detailed understanding and tuning of structure–activity relationships.In this Account, we highlight our recent studies on photophysics and photonics of MOFs and COFs. Three materials are discussed with the focus on structural factors that govern the exciton properties in terms of diffusion, delocalization, and transport. The first is COF-5, a layered, two-dimensional COF with boronate ester linkages. We show that the molecular excitons in COF-5 are delocalized over multiple constituent building blocks with optical signatures of mixed (e.g., H- and J-type) excitonic interactions. The exciton of the S1 state decays and evolves into an excimer trap state in a few picoseconds. The excitons in COF-5 possess a diffusivity of about 0.02 cm2/s and a diffusion radius of about 5 nm based on exciton–exciton annihilation studies. To investigate the range of exciton diffusion, parallel exciton dynamics measurements were performed on COF-5 colloids with varying crystallite size, revealing that exciton diffusion is limited by crystallite size. The second system studied is an imine-linked two-dimensional COF with a hexagonal structure, the TAPB-DiOMe COF. To understand the photophysics of this material, we extended the study toward isomeric materials with a lower dimensionality: cofacially stacked nanotubes and free macrocycles assembled from the same primary building blocks. In-plane exciton delocalization and movement cannot occur in these lower dimensional species. We find that the exciton lifetime is prolonged significantly in the π-stacked nanotubes where the macrocycles undergo planarization that restricts atomic movements of the imine bonds in the peripheral groups, which may reduce the rate of internal conversion. In addition, orientation-dependent anisotropic energy transfer through the nanotubes was detected via optical transient absorption anisotropy. The third system discussed is the MOF NDC-NU-1000 decorated with single-atom metal-oxy (i.e., mix of oxo, hydroxo, and/or aqua) TiIV, CoIII, and NiII species mimicking single-atom catalysts (SACs). These composite materials display photoinduced charge separation. We show the formation of charge-separated states in these M-oxy decorated MOF samples upon photoexcitation with an electron transferred from the MOF linker to the M-oxy moiety. We compare and rationalize the differences in photoinduced charge separation kinetics among these M-oxy decorated MOFs and hope to identify energetic and structural factors that make the material an effective light harvesting platform and facilitate formation of the charge-separated state. Finally, we review our progress in context of the research published previously in the field and provide our perspective on the future of crystalline porous assemblies serving as light-harvesting antennae.

Metal-induced structural variability of mononuclear metal-binding sites from a database perspective

Metalloproteins are ubiquitous in all kingdoms of life. Their role and function are tightly related to the local structure of the metal-binding site. In this regard, the MetalPDB database is an invaluable tool since it stores the 3D structure of metal-binding sites and of their corresponding apo forms. In this work, we exploited MetalPDB to compute extensive statistics over >3000 clusters of mononuclear sites about the rearrangements occurring upon change in metalation state. For each cluster, we matched the holo and apo sites so that it was possible to average the distances between all possible pairs of Cα and donor atoms and thus quantitatively assess structural variations by computing the Δ values (mean apo distance – mean holo distance). For most of the structures the backbone is rigid with little to no rearrangement, while donor atoms experience significant changes of their relative position when the metal is removed. Sodium and potassium sites are an exception to this general observation. This is most likely caused by their preference for coordination by the main-chain oxygen atoms, making the rearrangement of donor atoms superimposable to that of the backbone. Magnesium and calcium show a different behavior, despite their chemical similarity: calcium sites undergo a larger reorganization upon metalation although both metals have similar percentage of backbone oxygen as donor atoms. We ascribe this observation to the structural and energetic factors regulating the selectivity for calcium over magnesium.

Static Disorder has Dynamic Impact on Energy Transport in Biomimetic Light-Harvesting Complexes.

Despite extensive studies, many questions remain about what structural and energetic factors give rise to the remarkable energy transport efficiency of photosynthetic light-harvesting protein complexes, owing largely to the inability to synthetically control such factors in these natural systems. Herein, we demonstrate energy transfer within a biomimetic light-harvesting complex consisting of identical chromophores attached in a circular array to a protein scaffold derived from the tobacco mosaic virus coat protein. We confirm the capability of energy transport by observing ultrafast depolarization in transient absorption anisotropy measurements and a redshift in time-resolved emission spectra in these complexes. Modeling the system with kinetic Monte Carlo simulations recapitulates the observed anisotropy decays, suggesting an inter-site hopping rate as high as 1.6 ps–1. With these simulations, we identify static disorder in orientation, site energy, and degree of coupling as key remaining factors to control to achieve long-range energy transfer in these systems. We thereby establish this system as a highly promising, bottom-up model for studying long-range energy transfer in light-harvesting protein complexes.

Identifying the role of oxygen vacancy on cobalt-based perovskites towards peroxymonosulfate activation for efficient iohexol degradation

Oxygen vacancy (VO) is attracting extensive interest in heterogeneous peroxymonosulfate (PMS) activation, but its role remains elusive for water treatment. Herein, we constructed VO-tuned cobalt-based perovskite LaCoO3-VO, achieving superior activity (0.335 min−1) than LaCoO3 (0.124 min−1) for iohexol degradation. Nevertheless, VO did not directly serve as reactive sites, indicated by prohibited contaminant degradation via targeted poisoning of cobalt sites. Systemic electrochemical and spectroscopic measurements illustrate facile transformation of cobalt ions, increased charge density of depletion layer and low transfer resistance are attributed to VO manipulation. DFT calculations suggest reactant HSO5− is prone to attach defect site for elongated O-O bond. Experimental and theoretical results reveal the contributions of VO include adjusting PMS adsorption configuration, weakening lattice restraining of cobalt ions, reducing reaction barrier and optimizing electronic structures on perovskites. Our work attempts to understand energetic and kinetic factors of deficiency strategy for rational PMS-based degradation.

Significantly enhanced gas separation properties of microporous membranes by precisely tailoring their ultra-microporosity through bromination/debromination

Tailoring the ultra-microporosity of polymer and carbon molecular sieve membranes (CMSM) is vital to their gas separation properties. Herein, we adopted a simple novel bromination/debromination method to tune the ultra-microporosity and gas separation properties of a triptycene-based polyimide of intrinsic microporosity (PIM-PI) and its derived CMSM. The brominated PIM-PI showed higher free volume, larger surface area, and ∼ 8 times gas permeability without scarifying selectivity. This is due to the bromine introduction in the main chain induced huge increased ultra-microporosity that caused strong molecular sieving effect. After debromination at 550 °C, the CMSM from the brominated PIM-PI displayed larger pore volume, narrower pore size, ∼ 9-fold enhanced gas permeability and same selectivity than the non-brominated counterpart. The corresponding DBPI-550 demonstrated an unprecedented CO2 permeability of 20639 Barrer combined with CO2/N2 and CO2/CH4 selectivity of 29.2 and 30.9, respectively. Thermal dynamic results showed that this main chain bromination enhanced separation property by improving the activation energy of diffusion (Ed). The diffusion transition state theory suggested this is contributed by the energetic factor of selectivity (Eenthalpic). The debromination improved activation energy of permeation originated from its decreased heat of sorption (ΔHs). This bromination/debromination technique provided a facile method to editing the ultra-microporosity of the resulting membranes, and shed light on the future designing of high performance industrial gas separation membranes.

Dynamic data of body weight and feed intake in fattening pigs, and the determination of energetic allocation factors using a dynamic linear model

A dataset of 100 pigs, from the Piétrain NN Français line raised at the AXIOM boar testing station in 2020, was used. The farm was equipped with an automatic feeding system, recording individual weight and feed intake at each visit. We used a dynamic linear regression model to characterise the evolution of the energetic allocation factor (αt) which represents the link between the cumulative net energy available (estimated from feed intake) and cumulative weight gain during the fattening period. The data were imported using an R script to estimate the allocation factor for a given animal. The dataset and R script are useful resources to study feed intake, growth dynamics and the relationship between these two variables.

Differential ion dehydration energetics explains selectivity in the non-canonical lysosomal K+ channel TMEM175.

Structures of the human lysosomal K+ channel transmembrane protein 175 (TMEM175) in open and closed states revealed a novel architecture lacking the canonical K+ selectivity filter motif present in previously known K+ channel structures. A hydrophobic constriction composed of four isoleucine residues was resolved in the pore and proposed to serve as the gate in the closed state, and to confer ion selectivity in the open state. Here, we achieve higher-resolution structures of the open and closed states and employ molecular dynamics simulations to analyze the conducting properties of the putative open state, demonstrating that it is permeable to K+ and, to a lesser degree, also Na+. Both cations must dehydrate significantly to penetrate the narrow hydrophobic constriction, but ion flow is assisted by a favorable electrostatic field generated by the protein that spans the length of the pore. The balance of these opposing energetic factors explains why permeation is feasible, and why TMEM175 is selective for K+ over Na+, despite the absence of the canonical selectivity filter. Accordingly, mutagenesis experiments reveal an exquisite sensitivity of the channel to perturbations that mitigate the constriction. Together, these data reveal a novel mechanism for selective permeation of ions by TMEM175 that is unlike that of other K+ channels.

Arousal elevation drives the development of oscillatory vocal output.

Adult behaviors, such as vocal production, often exhibit temporal regularity. In contrast, their immature forms are more irregular. We ask whether the coupling of motor behaviors with arousal changes gives rise to temporal regularity: Do they drive the transition from variable to regular motor output over the course of development? We used marmoset monkey vocal production to explore this putative influence of arousal on the nonlinear changes in their developing vocal output patterns. Based on a detailed analysis of vocal and arousal dynamics in marmosets, we put forth a general model incorporating arousal and auditory feedback loops for spontaneous vocal production. Using this model, we show that a stable oscillation can emerge as the baseline arousal increases, predicting the transition from stochastic to periodic oscillations observed during marmoset vocal development. We further provide a solution for how this model can explain vocal development as the joint consequence of energetic growth and social feedback. Together, we put forth a plausible mechanism for the development of arousal-mediated adaptive behavior.NEW & NOTEWORTHY The development of motor behaviors, and the influence of energetic and social factors on it, has long been of interest, yet we lack an integrated picture of how these different systems may interact. Through the lens of vocal development in infant marmosets, this study offers a solution for social behavior development by linking motor production with arousal states. Increases in arousal can drive the system out of stochastic states toward oscillatory dynamics ready for communication.

Statistical and physical interpretation of dye adsorption onto low-cost biomass by using simulation methods

In this work, statistical physics approach has been developed to investigate the adsorption of Basic Blue 3G dye onto low-cost biomass (coffee residues). Thermodynamic, energetic, and stereographic parameters controlling the dye adsorption were theoretically determined. Five models have been suggested as monolayers, double layers and three layers. Additionally, steric and energetic factors related to the adsorption process, such as the number of adsorbed molecules per site (n1, n2, n3), the receptor sites density (N1m, N2m, N3m), and the concentration at half-saturation have been taken into account. Thermodynamic potential functions such as internal energy Eint, entropy S and Gibbs free energy G have been analyzed and the selection of the models is coherently based on assumptions in good correlation with experimental conditions/findings. All the investigated parameters were deduced by using an adequate numerical fitting method. A detailed exploration of adsorption isotherms at microscopic scale was presented. The steric study explained the increase of the amount adsorbed at saturation as function of temperature. The discussion about energies showed that the adsorption was physical and exothermic, where the interactions are mainly of Debye and London type. The entropy quantification clearly demonstrated that the disorder increased before half-saturation and decreased after half-saturation, while the findings of free enthalpy and internal energy confirmed exothermicity and spontaneity.

Thermal properties of paramagnetic radiation-induced defects in lithium orthosilicate containing breeder material

Lithium orthosilicate (Li4SiO4) containing ceramics are currently being developed as potential solid-state candidate materials for tritium breeding in future thermonuclear fusion reactors. Under the expected operational conditions, the tritium breeding material will be exposed to the simultaneous influence of several strong energetic factors, for example, radiation, temperature, magnetic field, etc. In the present work, thermal properties of the formed and accumulated paramagnetic radiation-induced defects (containing unpaired electrons) in the Li4SiO4 pebbles with a 2.5 wt.% surplus of silicon dioxide (SiO2) were investigated after irradiation with photons of different types and energies: X-rays with an energy up to 45 keV, gamma rays with an average energy of 1.25 MeV, and bremsstrahlung with an energy up to 6 MeV. The photon-irradiated pebbles were analysed using two complementary spectroscopic methods: electron paramagnetic resonance (EPR) and thermally stimulated luminescence (TSL). Individual signals contributing to the acquired EPR spectra, TSL glow curves and spectra were distinguished, deconvoluted and simulated in order to obtain a more detailed understanding about the local structure, electron configuration, and thermal stability of the accumulated radiation-induced defects. The simulation and deconvolution data were also compared with the results, which have been acquired for the long-term neutron-irradiated pebbles from the HICU experiment (High neutron fluence Irradiation of pebble staCks for fUsion).

Psychosocial and energetic factors on human female pubertal timing: a systematized review.

Childhood psychosocial stressors have been proposed to favour fast life history strategies promoting earlier puberty in females. However, studies demonstrating this association often do not elucidate causal mechanisms, nor account for greater childhood energetic availability - also known to promote rapid growth and earlier puberty. To assess the extent to which such confounding has been considered, we conducted a systematized review to identify studies examining measures of both prepubertal growth (e.g. weight, height) and psychosocial stressors (e.g. adversity, father absence) in relation to female pubertal timing. A total of 1069 non-duplicated studies were identified across five databases. Twenty studies met selection criteria for critical review following independent screening of titles, abstracts and manuscripts. Within these studies, measures indicative of rapid childhood growth were more consistently associated with earlier pubertal timing than were measures of psychosocial stress. We discuss future research directions to investigate the impact of psychosocial stress on pubertal timing more robustly, including methodological and mechanistic considerations, and contextualization of findings by socioecological environments.

Modeling the effect of short-range order on cross-slip in an FCC solid solution

Short-range ordering (SRO) in single-phase face-centered cubic solid solution alloys has been linked to changes in mechanical behavior that are correlated with pronounced changes in deformation microstructure. More specifically, it has been linked with the rise of localized planar slip, which is associated with a glide softening effect due to the destruction of SRO in a slip plane by lead dislocations in an array. While the glide softening effect has been well studied, what remains less clear is the effect of SRO on cross-slip. While it is apparently suppressed in the planar slip mode, the energetic factors governing this phenomenon have not been investigated in detail. In this study, cross-slip in a model Ni-10%Al alloy is studied through the use of atomistic simulations, comparing configurations with random configurational disorder and SRO. The resulting cross-slip activation barriers are found to depend not only on the overall state of SRO in the alloy, but also on the presence or absence of a diffuse anti-phase boundary in the slip plane. The results from this study demonstrate an increase in the cross-slip energy barrier due to an increase in energy per unit length of the final state for dislocations in a planar slip array, and the possibility of correlated cross-slip, and suggest also a reduction in dynamic recovery with the onset of SRO.

Predicting and Simulating Mutational Effects on Protein Folding Kinetics.

Mutational perturbations of protein structures, i.e., phi-value analysis, are commonly employed to probe the extent of involvement of a particular residue in the rate-determining step(s) of folding. This generally involves the measurement of folding thermodynamic parameters and kinetic rate constants for the wild-type and mutant proteins. While computational approaches have been reasonably successful in understanding and predicting the effect of mutations on folding thermodynamics, it has been challenging to explore the same on kinetics due to confounding structural, energetic, and dynamic factors. Accordingly, the frequent observation of fractional phi-values (mean of ~0.3) has resisted a precise and consistent interpretation. Here, we describe how to construct, parameterize, and employ a simple one-dimensional free energy surface model that is grounded in the basic tenets of the energy landscape theory to predict and simulate the effect of mutations on folding kinetics. As a proof of principle, we simulate one-dimensional free energy profiles of 806 mutations from 24 different proteins employing just the experimental destabilization as input, reproduce the relative unfolding activation free energies with a correlation of 0.91, and show that the mean phi-value of 0.3 essentially corresponds to the extent of stabilization energy gained at the barrier top while folding.

Validation of Applying Simulation Models for Different Irrigation Systems: Review Article

In Egypt, agriculture is shaped by two goals. The first goal is maximum national production per unit area and the second goal is maximum production per cubic meter of water. Therefore, this strategy relates the utilization of national resources, soil and water, and to do this in a proper way we need tools and technologies which will allow to develop these resources in a suitable manner. The design and managing of irrigation systems must have its base in criteria that are relevant, which implies to take into account agronomic, soil, hydraulic, economic, energetic, and environmental factors. The optimal design and managing of irrigation systems at farm level is the first important factor for a rational use of water, economic development of agriculture and its environmental sustainability. Computer simulation models have the potential to improve the efficiency of irrigation systems and thus deliver significant water savings. This can be achieved by optimizing the design and management decisions at the field level. Irrigation simulation models are useful tools both at the design and management stages of irrigation systems. When used for irrigation design purposes, simulation models help to optimize irrigation variables such as field slope, length of the field and the design flow rate...etc. These models can aid the designer in making decisions as to the appropriate values of variables that produce the best performance. This is mostly applicable to newly established fields or when converting from one irrigation system to another. In the majority of the irrigation simulation models currently in use, previous field characteristics are used to optimize future irrigations. However, numerous researchers have established that these characteristics change both with time and space, and hence the accuracy of such models may be affected. Therefore, the aim of this article is to analyse knowledge and investigations that enable to identify the principal criteria and processes that allow improving the design and managing of the irrigation systems, based on using irrigation systems simulation models to develop agriculture more efficient and sustainable, as well as using them as a tool for farmers, researchers, and decision makers.