Yasemin ŞİRİN ERYOLDAŞ, Faruk GEYİK, Tugba TASKIN TOK

PİRİNÇ KABUK KÜLÜ İLE ENDÜSTRİYEL ATIK SUDAN KADMİYUM İYONUNUN GİDERİLMESİNİN MODELLENMESİNE YÖNELİK BİLGİSAYAR TABANLI BİR YÖNTEM

Pirinç kabuğu, yüksek üretim hızı nedeniyle önemli bir atık sorunudur. Adsorpsiyon yöntemi kullanılarak endüstriyel atık sudan tekstil boyalarının ve ağır metallerin uzaklaştırılması, pirinç kabuğunun önemli bir uygulama alanıdır. Endüstriyel atık sulardan ağır metallerin uzaklaştırılması için diğer yöntemlere göre daha uygun maliyetli olmasının yanı sıra, bu amaçla pirinç kabuğunun kullanılması, pirinç kabuğunun depolanma sorununun çözümü için de etkili bir çözüm yöntemi olmuştur. Bu çalışmada Gaussian ® 0.9 yazılımı Cd2+ iyonunun pirinç kabuğundan hazırlanan adsorban yapıya bağlanma sürecini belirlemek ve simüle etmek ve en kararlı yapıyı belirlemek üzere geometri optimizasyonu yapmak üzere kullanıldı. Bu optimize edilmiş yapıların adsorpsiyon enerjileri, Material Studio® 6.1 yazılımı kullanılarak hesaplanmıştır. Elde edilen bulgulara göre pirinç kabuğu, daha pahalı maddeler yerine adsorban olarak kullanılabilir. Deneysel prosedürlerle karşılaştırıldığında, önerilen metodolojinin hem daha hızlı hem de daha ucuz olduğu kanıtlanmıştır.

Anahtar Kelimeler:

rice husk, geometry optimization, adsorption simulation, Cd2+ iyonu

A COMPUTER-BASED METHODOLOGY FOR MODELING THE REMOVAL OF CADMIUM ION FROM INDUSTRIAL WASTEWATER WITH RICE HUSK ASH

Rice husk is a significant waste issue due to its high manufacturing rate. The removal of heavy metals from industrial wastewater using the adsorption method is one of the significant usage areas of rice husks. In addition to being more cost-effective than other methods for removing heavy metals from industrial wastewater, using rice husks for this purpose would solve the storage problem of the rice husks. In this study, Gaussian® 0.9 software is utilized to describe and simulate the binding process of the Cd2+ ion to the rice husk adsorbent and to perform geometric optimizations to identify the most stable structure. These optimized structures' adsorption energies were computed utilizing the Material Studio® 6.1 software. According to the findings, rice husks can be utilized as an adsorbent in place of more expensive substances. It has been demonstrated that, when compared to experimental procedures, the suggested strategy is both quicker and less expensive.

Keywords:

rice husk, Cd2+ ion, geometry optimization, adsorption simulation,

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